Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 940. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\meaexots optb3ylpMO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.75851 0.69462 -0.97096 H -0.50625 1.34463 -1.79215 C -0.75851 -0.6946 -0.97099 H -0.50622 -1.34459 -1.79219 C -2.40417 -0.00001 0.41862 O -1.81586 -1.14792 -0.18571 O -1.81586 1.14792 -0.18565 H -3.48756 -0.00001 0.24007 H -2.20016 -0.00004 1.49818 C 1.19408 -1.36453 0.07823 H 1.08871 -2.4447 -0.01234 C 2.10966 -0.70385 -0.72669 H 2.64933 -1.24435 -1.50194 C 2.10963 0.7039 -0.72667 H 2.64929 1.24443 -1.50191 C 1.19402 1.36453 0.07825 H 1.08862 2.4447 -0.01227 C 0.79233 0.77906 1.41671 H -0.18105 1.18351 1.71532 H 1.50758 1.14186 2.16794 C 0.79232 -0.77912 1.41668 H -0.1811 -1.18356 1.71519 H 1.50749 -1.14196 2.16796 Add virtual bond connecting atoms C10 and C3 Dist= 4.38D+00. Add virtual bond connecting atoms C16 and C1 Dist= 4.38D+00. Add virtual bond connecting atoms H19 and H9 Dist= 4.44D+00. Add virtual bond connecting atoms H22 and H9 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0773 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3929 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.3156 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0773 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,10) 2.3157 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4244 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.4244 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.098 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(9,19) 2.3505 calculate D2E/DX2 analytically ! ! R13 R(9,22) 2.3504 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(10,21) 1.5151 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0883 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.4078 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3866 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0891 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.5151 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0955 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0989 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5582 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.1116 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.2782 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 88.4748 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 108.9928 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 106.8166 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 106.8863 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 127.1126 calculate D2E/DX2 analytically ! ! A8 A(1,3,6) 108.9926 calculate D2E/DX2 analytically ! ! A9 A(1,3,10) 106.8159 calculate D2E/DX2 analytically ! ! A10 A(4,3,6) 114.2783 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 88.4736 calculate D2E/DX2 analytically ! ! A12 A(6,3,10) 106.8871 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 107.3909 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 109.7871 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 109.8871 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 109.7875 calculate D2E/DX2 analytically ! ! A17 A(7,5,9) 109.8871 calculate D2E/DX2 analytically ! ! A18 A(8,5,9) 110.0597 calculate D2E/DX2 analytically ! ! A19 A(3,6,5) 106.8833 calculate D2E/DX2 analytically ! ! A20 A(1,7,5) 106.8832 calculate D2E/DX2 analytically ! ! A21 A(5,9,19) 104.4937 calculate D2E/DX2 analytically ! ! A22 A(5,9,22) 104.4923 calculate D2E/DX2 analytically ! ! A23 A(19,9,22) 60.4687 calculate D2E/DX2 analytically ! ! A24 A(3,10,11) 99.6535 calculate D2E/DX2 analytically ! ! A25 A(3,10,12) 98.9697 calculate D2E/DX2 analytically ! ! A26 A(3,10,21) 93.7205 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 119.2218 calculate D2E/DX2 analytically ! ! A28 A(11,10,21) 115.5329 calculate D2E/DX2 analytically ! ! A29 A(12,10,21) 120.2515 calculate D2E/DX2 analytically ! ! A30 A(10,12,13) 120.2859 calculate D2E/DX2 analytically ! ! A31 A(10,12,14) 118.4541 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 119.7792 calculate D2E/DX2 analytically ! ! A33 A(12,14,15) 119.7791 calculate D2E/DX2 analytically ! ! A34 A(12,14,16) 118.4539 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 120.286 calculate D2E/DX2 analytically ! ! A36 A(1,16,14) 98.971 calculate D2E/DX2 analytically ! ! A37 A(1,16,17) 99.6524 calculate D2E/DX2 analytically ! ! A38 A(1,16,18) 93.7229 calculate D2E/DX2 analytically ! ! A39 A(14,16,17) 119.2223 calculate D2E/DX2 analytically ! ! A40 A(14,16,18) 120.2503 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 115.5325 calculate D2E/DX2 analytically ! ! A42 A(16,18,19) 109.4926 calculate D2E/DX2 analytically ! ! A43 A(16,18,20) 107.6847 calculate D2E/DX2 analytically ! ! A44 A(16,18,21) 112.7308 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.6694 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 111.6645 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 109.2793 calculate D2E/DX2 analytically ! ! A48 A(9,19,18) 123.5153 calculate D2E/DX2 analytically ! ! A49 A(10,21,18) 112.7304 calculate D2E/DX2 analytically ! ! A50 A(10,21,22) 109.4916 calculate D2E/DX2 analytically ! ! A51 A(10,21,23) 107.6862 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 111.6648 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.2795 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.6689 calculate D2E/DX2 analytically ! ! A55 A(9,22,21) 123.5189 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) -143.6771 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,10) 101.1752 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,4) 143.6796 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,6) 0.0006 calculate D2E/DX2 analytically ! ! D6 D(7,1,3,10) -115.1472 calculate D2E/DX2 analytically ! ! D7 D(16,1,3,4) -101.1731 calculate D2E/DX2 analytically ! ! D8 D(16,1,3,6) 115.1478 calculate D2E/DX2 analytically ! ! D9 D(16,1,3,10) 0.0001 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,5) 154.446 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,5) 5.6567 calculate D2E/DX2 analytically ! ! D12 D(16,1,7,5) -109.4456 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,14) -71.9764 calculate D2E/DX2 analytically ! ! D14 D(2,1,16,17) 49.907 calculate D2E/DX2 analytically ! ! D15 D(2,1,16,18) 166.5996 calculate D2E/DX2 analytically ! ! D16 D(3,1,16,14) 56.5226 calculate D2E/DX2 analytically ! ! D17 D(3,1,16,17) 178.406 calculate D2E/DX2 analytically ! ! D18 D(3,1,16,18) -64.9014 calculate D2E/DX2 analytically ! ! D19 D(7,1,16,14) 173.0775 calculate D2E/DX2 analytically ! ! D20 D(7,1,16,17) -65.0391 calculate D2E/DX2 analytically ! ! D21 D(7,1,16,18) 51.6535 calculate D2E/DX2 analytically ! ! D22 D(1,3,6,5) -5.6576 calculate D2E/DX2 analytically ! ! D23 D(4,3,6,5) -154.4484 calculate D2E/DX2 analytically ! ! D24 D(10,3,6,5) 109.4442 calculate D2E/DX2 analytically ! ! D25 D(1,3,10,11) -178.4053 calculate D2E/DX2 analytically ! ! D26 D(1,3,10,12) -56.5225 calculate D2E/DX2 analytically ! ! D27 D(1,3,10,21) 64.9021 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,11) -49.9058 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,12) 71.977 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,21) -166.5985 calculate D2E/DX2 analytically ! ! D31 D(6,3,10,11) 65.04 calculate D2E/DX2 analytically ! ! D32 D(6,3,10,12) -173.0772 calculate D2E/DX2 analytically ! ! D33 D(6,3,10,21) -51.6527 calculate D2E/DX2 analytically ! ! D34 D(7,5,6,3) 9.0578 calculate D2E/DX2 analytically ! ! D35 D(8,5,6,3) 128.378 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,3) -110.4385 calculate D2E/DX2 analytically ! ! D37 D(6,5,7,1) -9.0574 calculate D2E/DX2 analytically ! ! D38 D(8,5,7,1) -128.3774 calculate D2E/DX2 analytically ! ! D39 D(9,5,7,1) 110.4389 calculate D2E/DX2 analytically ! ! D40 D(6,5,9,19) 90.3186 calculate D2E/DX2 analytically ! ! D41 D(6,5,9,22) 27.6423 calculate D2E/DX2 analytically ! ! D42 D(7,5,9,19) -27.6416 calculate D2E/DX2 analytically ! ! D43 D(7,5,9,22) -90.3179 calculate D2E/DX2 analytically ! ! D44 D(8,5,9,19) -148.6617 calculate D2E/DX2 analytically ! ! D45 D(8,5,9,22) 148.662 calculate D2E/DX2 analytically ! ! D46 D(5,9,19,18) -72.6272 calculate D2E/DX2 analytically ! ! D47 D(22,9,19,18) 26.0362 calculate D2E/DX2 analytically ! ! D48 D(5,9,22,21) 72.6322 calculate D2E/DX2 analytically ! ! D49 D(19,9,22,21) -26.0337 calculate D2E/DX2 analytically ! ! D50 D(3,10,12,13) -100.8412 calculate D2E/DX2 analytically ! ! D51 D(3,10,12,14) 65.2487 calculate D2E/DX2 analytically ! ! D52 D(11,10,12,13) 5.5871 calculate D2E/DX2 analytically ! ! D53 D(11,10,12,14) 171.677 calculate D2E/DX2 analytically ! ! D54 D(21,10,12,13) 159.4812 calculate D2E/DX2 analytically ! ! D55 D(21,10,12,14) -34.4289 calculate D2E/DX2 analytically ! ! D56 D(3,10,21,18) -70.0284 calculate D2E/DX2 analytically ! ! D57 D(3,10,21,22) 54.9228 calculate D2E/DX2 analytically ! ! D58 D(3,10,21,23) 169.3526 calculate D2E/DX2 analytically ! ! D59 D(11,10,21,18) -172.5785 calculate D2E/DX2 analytically ! ! D60 D(11,10,21,22) -47.6272 calculate D2E/DX2 analytically ! ! D61 D(11,10,21,23) 66.8026 calculate D2E/DX2 analytically ! ! D62 D(12,10,21,18) 32.6099 calculate D2E/DX2 analytically ! ! D63 D(12,10,21,22) 157.5612 calculate D2E/DX2 analytically ! ! D64 D(12,10,21,23) -88.0091 calculate D2E/DX2 analytically ! ! D65 D(10,12,14,15) -166.1621 calculate D2E/DX2 analytically ! ! D66 D(10,12,14,16) -0.0004 calculate D2E/DX2 analytically ! ! D67 D(13,12,14,15) 0.0002 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,16) 166.1618 calculate D2E/DX2 analytically ! ! D69 D(12,14,16,1) -65.2498 calculate D2E/DX2 analytically ! ! D70 D(12,14,16,17) -171.6777 calculate D2E/DX2 analytically ! ! D71 D(12,14,16,18) 34.4312 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,1) 100.8395 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) -5.5884 calculate D2E/DX2 analytically ! ! D74 D(15,14,16,18) -159.4795 calculate D2E/DX2 analytically ! ! D75 D(1,16,18,19) -54.9266 calculate D2E/DX2 analytically ! ! D76 D(1,16,18,20) -169.3566 calculate D2E/DX2 analytically ! ! D77 D(1,16,18,21) 70.0254 calculate D2E/DX2 analytically ! ! D78 D(14,16,18,19) -157.5676 calculate D2E/DX2 analytically ! ! D79 D(14,16,18,20) 88.0023 calculate D2E/DX2 analytically ! ! D80 D(14,16,18,21) -32.6157 calculate D2E/DX2 analytically ! ! D81 D(17,16,18,19) 47.6234 calculate D2E/DX2 analytically ! ! D82 D(17,16,18,20) -66.8067 calculate D2E/DX2 analytically ! ! D83 D(17,16,18,21) 172.5753 calculate D2E/DX2 analytically ! ! D84 D(16,18,19,9) 101.4827 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,9) -142.7969 calculate D2E/DX2 analytically ! ! D86 D(21,18,19,9) -24.0847 calculate D2E/DX2 analytically ! ! D87 D(16,18,21,10) 0.0035 calculate D2E/DX2 analytically ! ! D88 D(16,18,21,22) -123.754 calculate D2E/DX2 analytically ! ! D89 D(16,18,21,23) 119.706 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,10) 123.7624 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 0.005 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -116.5351 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,10) -119.6972 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 116.5453 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) 0.0053 calculate D2E/DX2 analytically ! ! D96 D(10,21,22,9) -101.4877 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,9) 24.0786 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,9) 142.7908 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758512 0.694623 -0.970957 2 1 0 -0.506248 1.344633 -1.792153 3 6 0 -0.758512 -0.694596 -0.970986 4 1 0 -0.506223 -1.344586 -1.792190 5 6 0 -2.404167 -0.000011 0.418616 6 8 0 -1.815864 -1.147924 -0.185712 7 8 0 -1.815859 1.147924 -0.185652 8 1 0 -3.487555 -0.000007 0.240072 9 1 0 -2.200156 -0.000038 1.498175 10 6 0 1.194076 -1.364531 0.078225 11 1 0 1.088712 -2.444703 -0.012335 12 6 0 2.109657 -0.703852 -0.726688 13 1 0 2.649332 -1.244347 -1.501937 14 6 0 2.109633 0.703903 -0.726672 15 1 0 2.649288 1.244433 -1.501911 16 6 0 1.194023 1.364527 0.078250 17 1 0 1.088622 2.444699 -0.012269 18 6 0 0.792334 0.779062 1.416708 19 1 0 -0.181050 1.183512 1.715315 20 1 0 1.507581 1.141864 2.167939 21 6 0 0.792317 -0.779115 1.416681 22 1 0 -0.181099 -1.183559 1.715189 23 1 0 1.507486 -1.141962 2.167964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077271 0.000000 3 C 1.389219 2.212783 0.000000 4 H 2.212792 2.689219 1.077271 0.000000 5 C 2.263097 3.208997 2.263100 3.209009 0.000000 6 O 2.264858 3.241695 1.392894 2.081972 1.424436 7 O 1.392899 2.081975 2.264865 3.241715 1.424430 8 H 3.065416 3.850479 3.065419 3.850496 1.098002 9 H 2.942364 3.937477 2.942364 3.937476 1.098667 10 C 3.025475 3.705265 2.315655 2.527819 3.863306 11 H 3.766505 4.480035 2.719214 2.630962 4.285142 12 C 3.200280 3.489193 2.878569 2.896319 4.709747 13 H 3.956633 4.092032 3.492497 3.170461 5.547499 14 C 2.878544 2.896311 3.200273 3.489174 4.709731 15 H 3.492464 3.170440 3.956617 4.092008 5.547474 16 C 2.315599 2.527790 3.025438 3.705223 3.863261 17 H 2.719146 2.630920 3.766459 4.479992 4.285072 18 C 2.848367 3.507560 3.205912 4.061177 3.438133 19 H 2.790794 3.526194 3.328207 4.335852 2.832738 20 H 3.897162 4.447353 4.284929 5.091214 4.434612 21 C 3.205899 4.061181 2.848362 3.507537 3.438117 22 H 3.328116 4.335773 2.790704 3.526095 2.832652 23 H 4.284929 5.091248 3.897164 4.447348 4.434557 6 7 8 9 10 6 O 0.000000 7 O 2.295848 0.000000 8 H 2.072090 2.072089 0.000000 9 H 2.073837 2.073831 1.800061 0.000000 10 C 3.029244 3.929602 4.879118 3.924144 0.000000 11 H 3.185633 4.623153 5.194465 4.367457 1.089070 12 C 3.987427 4.373954 5.723531 4.901006 1.386604 13 H 4.656149 5.233880 6.499566 5.836652 2.151540 14 C 4.373949 3.987398 5.723513 4.900996 2.400942 15 H 5.233864 4.656113 6.499537 5.836637 3.379521 16 C 3.929568 3.029183 4.879069 3.924115 2.729058 17 H 4.623101 3.185545 5.194387 4.367407 3.811764 18 C 3.617143 3.083227 4.506536 3.093320 2.558891 19 H 3.423757 2.507497 3.809204 2.350474 3.326193 20 H 4.672054 4.072429 5.474662 3.936983 3.278293 21 C 3.083227 3.617117 4.506520 3.093299 1.515119 22 H 2.507419 3.423660 3.809123 2.350406 2.145579 23 H 4.072405 4.672013 5.474602 3.936904 2.124799 11 12 13 14 15 11 H 0.000000 12 C 2.140839 0.000000 13 H 2.468867 1.088299 0.000000 14 C 3.386189 1.407755 2.165176 0.000000 15 H 4.273635 2.165176 2.488780 1.088299 0.000000 16 C 3.811762 2.400938 3.379518 1.386602 2.151541 17 H 4.889402 3.386190 4.273639 2.140842 2.468876 18 C 3.538738 2.920363 4.007632 2.516943 3.490442 19 H 4.214382 3.843548 4.925066 3.382389 4.285448 20 H 4.218117 3.485402 4.523891 2.988821 3.844713 21 C 2.214525 2.516958 3.490455 2.920381 4.007651 22 H 2.487417 3.382373 4.285433 3.843521 4.925035 23 H 2.574142 2.988906 3.844798 3.485501 4.524000 16 17 18 19 20 16 C 0.000000 17 H 1.089071 0.000000 18 C 1.515121 2.214522 0.000000 19 H 2.145594 2.487410 1.095547 0.000000 20 H 2.124782 2.574143 1.098887 1.748736 0.000000 21 C 2.558899 3.538739 1.558177 2.211002 2.183152 22 H 3.326150 4.214328 2.211005 2.367071 2.909332 23 H 3.278361 4.218175 2.183154 2.909274 2.283826 21 22 23 21 C 0.000000 22 H 1.095546 0.000000 23 H 1.098886 1.748729 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758512 -0.694623 -0.970957 2 1 0 0.506248 -1.344633 -1.792153 3 6 0 0.758512 0.694596 -0.970986 4 1 0 0.506223 1.344586 -1.792190 5 6 0 2.404167 0.000011 0.418616 6 8 0 1.815864 1.147924 -0.185712 7 8 0 1.815859 -1.147924 -0.185652 8 1 0 3.487555 0.000006 0.240072 9 1 0 2.200156 0.000038 1.498175 10 6 0 -1.194076 1.364531 0.078225 11 1 0 -1.088712 2.444703 -0.012335 12 6 0 -2.109657 0.703852 -0.726688 13 1 0 -2.649332 1.244347 -1.501937 14 6 0 -2.109633 -0.703903 -0.726672 15 1 0 -2.649288 -1.244433 -1.501911 16 6 0 -1.194023 -1.364527 0.078250 17 1 0 -1.088622 -2.444699 -0.012269 18 6 0 -0.792334 -0.779062 1.416708 19 1 0 0.181050 -1.183512 1.715315 20 1 0 -1.507581 -1.141864 2.167939 21 6 0 -0.792317 0.779115 1.416681 22 1 0 0.181099 1.183559 1.715189 23 1 0 -1.507486 1.141962 2.167964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100722 1.0127355 0.9486737 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.433379764875 -1.312647459171 -1.834843024217 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.433379764875 -1.312647459171 -1.834843024217 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.433379764875 -1.312647459171 -1.834843024217 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.433379764875 -1.312647459171 -1.834843024217 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.956669719851 -2.540988276119 -3.386678565638 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.956669719851 -2.540988276119 -3.386678565638 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.433380132132 1.312595989431 -1.834897826275 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 1.433380132132 1.312595989431 -1.834897826275 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 1.433380132132 1.312595989431 -1.834897826275 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.433380132132 1.312595989431 -1.834897826275 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.956623187625 2.540899145241 -3.386748485505 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.956623187625 2.540899145241 -3.386748485505 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 4.543217207724 0.000020128372 0.791069387435 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 4.543217207724 0.000020128372 0.791069387435 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 4.543217207724 0.000020128372 0.791069387435 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 4.543217207724 0.000020128372 0.791069387435 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.431485958034 2.169261478276 -0.350945026999 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 3.431485958034 2.169261478276 -0.350945026999 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 3.431485958034 2.169261478276 -0.350945026999 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.431485958034 2.169261478276 -0.350945026999 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 3.431475902468 -2.169262484456 -0.350831643431 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 22 SP 3 bf 66 - 69 3.431475902468 -2.169262484456 -0.350831643431 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 23 SP 1 bf 70 - 73 3.431475902468 -2.169262484456 -0.350831643431 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 3.431475902468 -2.169262484456 -0.350831643431 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 6.590523823378 0.000012283061 0.453670124765 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 6.590523823378 0.000012283061 0.453670124765 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 4.157692289635 0.000071204910 2.831140241727 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 4.157692289635 0.000071204910 2.831140241727 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.256476261122 2.578590182455 0.147823619336 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.256476261122 2.578590182455 0.147823619336 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.256476261122 2.578590182455 0.147823619336 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.256476261122 2.578590182455 0.147823619336 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.057366871300 4.619819411012 -0.023309979258 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.057366871300 4.619819411012 -0.023309979258 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -3.986673778253 1.330088052751 -1.373241511463 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -3.986673778253 1.330088052751 -1.373241511463 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -3.986673778253 1.330088052751 -1.373241511463 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -3.986673778253 1.330088052751 -1.373241511463 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -5.006511586132 2.351475721615 -2.838249806257 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -5.006511586132 2.351475721615 -2.838249806257 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -3.986628796983 -1.330183359455 -1.373211275845 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -3.986628796983 -1.330183359455 -1.373211275845 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -3.986628796983 -1.330183359455 -1.373211275845 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -3.986628796983 -1.330183359455 -1.373211275845 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -5.006429096121 -2.351636883400 -2.838200673377 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -5.006429096121 -2.351636883400 -2.838200673377 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 -2.256376827095 -2.578582038319 0.147870862489 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 -2.256376827095 -2.578582038319 0.147870862489 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 -2.256376827095 -2.578582038319 0.147870862489 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 -2.256376827095 -2.578582038319 0.147870862489 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -2.057198088520 -4.619811322595 -0.023185257333 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -2.057198088520 -4.619811322595 -0.023185257333 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -1.497294471728 -1.472213634121 2.677189922859 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -1.497294471728 -1.472213634121 2.677189922859 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -1.497294471728 -1.472213634121 2.677189922859 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -1.497294471728 -1.472213634121 2.677189922859 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.342134603483 -2.236513625892 3.241475374222 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.342134603483 -2.236513625892 3.241475374222 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -2.848915515007 -2.157809865500 4.096810775393 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -2.848915515007 -2.157809865500 4.096810775393 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -1.497261934461 1.472314162436 2.677138900254 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -1.497261934461 1.472314162436 2.677138900254 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -1.497261934461 1.472314162436 2.677138900254 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -1.497261934461 1.472314162436 2.677138900254 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.342227825827 2.236602301191 3.241237268729 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.342227825827 2.236602301191 3.241237268729 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.848735387268 2.157995809639 4.096858018546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.848735387268 2.157995809639 4.096858018546 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5326553234 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-01 2.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.28D-02 4.71D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-06 9.82D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-09 4.70D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.72D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00000 -0.00012 0.70226 -0.70215 2 2S -0.00013 0.00028 -0.00038 0.03461 -0.03559 3 2PX -0.00019 0.00018 0.00006 0.00041 -0.00036 4 2PY 0.00007 -0.00013 -0.00014 -0.00024 -0.00010 5 2PZ -0.00015 0.00015 0.00002 0.00060 -0.00067 6 3S 0.00155 -0.00164 0.00089 -0.00717 0.01899 7 3PX 0.00093 -0.00060 0.00066 0.00005 0.00024 8 3PY -0.00034 0.00055 0.00057 0.00047 0.00480 9 3PZ 0.00086 -0.00044 0.00080 -0.00080 0.00264 10 4XX -0.00010 0.00007 0.00007 -0.00639 0.00611 11 4YY -0.00015 0.00002 -0.00003 -0.00645 0.00589 12 4ZZ -0.00006 0.00002 -0.00003 -0.00635 0.00604 13 4XY 0.00003 -0.00008 0.00004 -0.00009 -0.00002 14 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 15 4YZ 0.00002 -0.00007 0.00000 0.00007 -0.00001 16 2 H 1S -0.00002 0.00012 0.00006 -0.00026 0.00012 17 2S 0.00007 0.00010 0.00039 0.00139 -0.00070 18 3 C 1S 0.00001 0.00000 -0.00012 0.70181 0.70259 19 2S 0.00021 0.00023 -0.00038 0.03459 0.03562 20 2PX 0.00023 0.00012 0.00006 0.00041 0.00036 21 2PY 0.00011 0.00011 0.00014 0.00024 -0.00010 22 2PZ 0.00018 0.00010 0.00002 0.00060 0.00067 23 3S -0.00196 -0.00111 0.00089 -0.00715 -0.01899 24 3PX -0.00107 -0.00030 0.00066 0.00005 -0.00024 25 3PY -0.00048 -0.00043 -0.00057 -0.00047 0.00480 26 3PZ -0.00095 -0.00017 0.00080 -0.00080 -0.00265 27 4XX 0.00012 0.00004 0.00007 -0.00639 -0.00611 28 4YY 0.00015 -0.00003 -0.00003 -0.00645 -0.00590 29 4ZZ 0.00007 0.00000 -0.00003 -0.00634 -0.00605 30 4XY 0.00005 0.00006 -0.00004 0.00009 -0.00002 31 4XZ 0.00007 0.00003 0.00018 0.00019 0.00019 32 4YZ 0.00004 0.00006 0.00000 -0.00007 -0.00001 33 4 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 34 2S -0.00004 0.00011 0.00039 0.00139 0.00070 35 5 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 36 2S 0.00005 0.00035 0.04864 -0.00058 0.00000 37 2PX -0.00002 -0.00016 -0.00077 -0.00008 0.00000 38 2PY 0.00042 -0.00006 0.00000 0.00000 -0.00008 39 2PZ -0.00003 -0.00020 -0.00067 -0.00010 0.00000 40 3S -0.00042 -0.00283 -0.01350 0.00274 0.00000 41 3PX 0.00006 0.00042 0.00060 -0.00136 0.00000 42 3PY -0.00112 0.00017 0.00000 0.00000 -0.00025 43 3PZ 0.00009 0.00057 -0.00001 -0.00099 0.00000 44 4XX 0.00001 0.00008 -0.00875 0.00007 0.00000 45 4YY 0.00006 0.00038 -0.00875 0.00003 0.00000 46 4ZZ 0.00002 0.00010 -0.00878 0.00002 0.00000 47 4XY -0.00013 0.00002 0.00000 0.00000 -0.00002 48 4XZ 0.00001 0.00009 0.00006 0.00025 0.00000 49 4YZ -0.00016 0.00002 0.00000 0.00000 -0.00003 50 6 O 1S 0.79784 0.59068 -0.00007 -0.00003 -0.00014 51 2S 0.02064 0.01536 0.00001 0.00009 -0.00035 52 2PX -0.00021 -0.00015 -0.00009 0.00008 0.00006 53 2PY -0.00072 -0.00051 0.00000 -0.00004 0.00003 54 2PZ -0.00009 -0.00004 -0.00006 0.00006 0.00002 55 3S 0.01072 0.00770 0.00114 0.00000 0.00352 56 3PX -0.00035 -0.00013 0.00053 -0.00028 -0.00045 57 3PY -0.00025 -0.00030 0.00039 0.00072 -0.00031 58 3PZ -0.00012 -0.00009 0.00039 -0.00014 0.00008 59 4XX -0.00662 -0.00487 -0.00010 -0.00015 -0.00038 60 4YY -0.00665 -0.00497 -0.00050 -0.00004 -0.00038 61 4ZZ -0.00662 -0.00488 -0.00002 -0.00008 -0.00034 62 4XY 0.00001 0.00000 0.00016 -0.00009 -0.00017 63 4XZ -0.00002 -0.00004 -0.00020 -0.00032 -0.00037 64 4YZ 0.00001 0.00001 0.00020 -0.00004 -0.00013 65 7 O 1S -0.59067 0.79785 -0.00007 -0.00003 0.00014 66 2S -0.01526 0.02072 0.00001 0.00009 0.00035 67 2PX 0.00016 -0.00021 -0.00009 0.00008 -0.00006 68 2PY -0.00054 0.00070 0.00000 0.00004 0.00003 69 2PZ 0.00007 -0.00007 -0.00006 0.00006 -0.00002 70 3S -0.00801 0.01049 0.00114 0.00000 -0.00352 71 3PX 0.00030 -0.00022 0.00053 -0.00028 0.00045 72 3PY -0.00015 0.00036 -0.00039 -0.00072 -0.00031 73 3PZ 0.00009 -0.00012 0.00039 -0.00014 -0.00008 74 4XX 0.00491 -0.00659 -0.00010 -0.00015 0.00038 75 4YY 0.00491 -0.00670 -0.00050 -0.00004 0.00038 76 4ZZ 0.00491 -0.00660 -0.00002 -0.00008 0.00034 77 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00017 78 4XZ 0.00001 -0.00005 -0.00020 -0.00032 0.00037 79 4YZ 0.00001 -0.00001 -0.00020 0.00004 -0.00013 80 8 H 1S 0.00003 0.00018 -0.00018 -0.00007 0.00000 81 2S 0.00002 0.00013 0.00240 0.00015 0.00000 82 9 H 1S 0.00002 0.00011 -0.00007 -0.00013 0.00000 83 2S 0.00002 0.00016 0.00276 -0.00005 0.00000 84 10 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 85 2S -0.00014 -0.00006 0.00012 -0.00041 -0.00085 86 2PX 0.00000 0.00002 0.00003 -0.00010 -0.00008 87 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 88 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 89 3S 0.00111 0.00031 -0.00079 0.00148 0.00369 90 3PX -0.00001 -0.00013 -0.00019 0.00090 0.00076 91 3PY -0.00048 -0.00007 0.00067 -0.00037 -0.00137 92 3PZ -0.00002 -0.00023 -0.00037 0.00000 -0.00002 93 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 94 4YY -0.00001 -0.00001 0.00004 -0.00020 -0.00028 95 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 96 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 97 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 98 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 99 11 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 100 2S 0.00010 0.00001 -0.00025 -0.00007 0.00001 101 12 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 102 2S 0.00010 0.00005 -0.00007 -0.00010 -0.00006 103 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 104 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 105 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 106 3S -0.00112 -0.00034 0.00019 0.00041 -0.00110 107 3PX -0.00045 -0.00012 0.00024 -0.00002 -0.00054 108 3PY 0.00023 -0.00014 -0.00025 0.00017 0.00035 109 3PZ -0.00028 -0.00002 0.00019 -0.00007 -0.00056 110 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 111 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 112 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 113 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 114 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 115 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 116 13 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00002 117 2S -0.00010 0.00003 0.00012 -0.00020 -0.00028 118 14 C 1S -0.00002 0.00002 -0.00002 -0.00008 0.00004 119 2S -0.00008 0.00007 -0.00007 -0.00010 0.00006 120 2PX -0.00001 0.00000 -0.00002 -0.00007 0.00005 121 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 122 2PZ 0.00001 -0.00002 0.00001 0.00003 0.00001 123 3S 0.00097 -0.00065 0.00019 0.00041 0.00110 124 3PX 0.00040 -0.00024 0.00024 -0.00002 0.00054 125 3PY 0.00026 0.00007 0.00025 -0.00017 0.00035 126 3PZ 0.00026 -0.00010 0.00019 -0.00007 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0.000000 0.000001 16 C 0.109657 -0.018628 -0.006324 0.001041 0.000261 -0.000388 17 H -0.008902 -0.000380 0.001100 -0.000034 -0.000038 -0.000011 18 C -0.004121 0.000461 -0.014421 0.000286 -0.000447 0.000320 19 H -0.010507 0.000522 0.000553 -0.000050 -0.000292 0.000124 20 H 0.002064 -0.000059 0.000341 0.000003 -0.000014 -0.000028 21 C -0.014420 0.000286 -0.004118 0.000461 -0.000447 -0.004499 22 H 0.000553 -0.000050 -0.010510 0.000522 -0.000292 0.013082 23 H 0.000341 0.000003 0.002064 -0.000059 -0.000014 0.000029 7 8 9 10 11 12 1 C 0.230645 0.003982 0.004887 -0.006324 0.001099 -0.022833 2 H -0.036733 0.000081 -0.000394 0.001041 -0.000034 0.002106 3 C -0.039175 0.003982 0.004887 0.109651 -0.008901 -0.016892 4 H 0.002500 0.000081 -0.000394 -0.018625 -0.000380 -0.004214 5 C 0.255655 0.366220 0.360626 0.000261 -0.000038 -0.000126 6 O -0.042485 -0.035475 -0.050937 -0.010796 0.000523 0.000580 7 O 8.190567 -0.035476 -0.050938 -0.000388 -0.000011 0.000474 8 H -0.035476 0.618322 -0.072755 -0.000074 0.000000 0.000006 9 H -0.050938 -0.072755 0.665517 0.000714 0.000009 -0.000062 10 C -0.000388 -0.000074 0.000714 4.999262 0.361913 0.553427 11 H -0.000011 0.000000 0.000009 0.361913 0.613634 -0.042416 12 C 0.000474 0.000006 -0.000062 0.553427 -0.042416 4.906220 13 H 0.000001 0.000000 0.000000 -0.052127 -0.007995 0.367130 14 C 0.000580 0.000006 -0.000062 -0.043944 0.007379 0.509925 15 H -0.000014 0.000000 0.000000 0.006077 -0.000145 -0.051751 16 C -0.010797 -0.000074 0.000714 -0.022711 0.000137 -0.043943 17 H 0.000523 0.000000 0.000009 0.000137 -0.000004 0.007379 18 C -0.004497 0.000065 0.000522 -0.033024 0.005215 -0.031230 19 H 0.013079 0.000259 -0.001803 0.001389 -0.000156 0.001074 20 H 0.000029 -0.000002 0.000088 0.002384 -0.000112 0.001688 21 C 0.000320 0.000065 0.000523 0.374478 -0.051200 -0.023519 22 H 0.000124 0.000259 -0.001804 -0.033817 -0.000666 0.003493 23 H -0.000028 -0.000002 0.000088 -0.039433 -0.000657 -0.005862 13 14 15 16 17 18 1 C -0.000074 -0.016897 0.000631 0.109657 -0.008902 -0.004121 2 H 0.000020 -0.004214 0.000298 -0.018628 -0.000380 0.000461 3 C 0.000631 -0.022835 -0.000074 -0.006324 0.001100 -0.014421 4 H 0.000298 0.002106 0.000020 0.001041 -0.000034 0.000286 5 C 0.000000 -0.000126 0.000000 0.000261 -0.000038 -0.000447 6 O -0.000014 0.000474 0.000001 -0.000388 -0.000011 0.000320 7 O 0.000001 0.000580 -0.000014 -0.010797 0.000523 -0.004497 8 H 0.000000 0.000006 0.000000 -0.000074 0.000000 0.000065 9 H 0.000000 -0.000062 0.000000 0.000714 0.000009 0.000522 10 C -0.052127 -0.043944 0.006077 -0.022711 0.000137 -0.033024 11 H -0.007995 0.007379 -0.000145 0.000137 -0.000004 0.005215 12 C 0.367130 0.509925 -0.051751 -0.043943 0.007379 -0.031230 13 H 0.624220 -0.051751 -0.007408 0.006077 -0.000145 -0.000156 14 C -0.051751 4.906238 0.367131 0.553418 -0.042416 -0.023518 15 H -0.007408 0.367131 0.624220 -0.052128 -0.007995 0.005698 16 C 0.006077 0.553418 -0.052128 4.999270 0.361914 0.374476 17 H -0.000145 -0.042416 -0.007995 0.361914 0.613633 -0.051200 18 C -0.000156 -0.023518 0.005698 0.374476 -0.051200 5.060583 19 H 0.000017 0.003493 -0.000199 -0.033814 -0.000666 0.352748 20 H -0.000001 -0.005864 -0.000050 -0.039436 -0.000656 0.375820 21 C 0.005698 -0.031231 -0.000156 -0.033023 0.005215 0.333678 22 H -0.000199 0.001074 0.000017 0.001388 -0.000156 -0.027674 23 H -0.000050 0.001688 -0.000001 0.002384 -0.000112 -0.034061 19 20 21 22 23 1 C -0.010507 0.002064 -0.014420 0.000553 0.000341 2 H 0.000522 -0.000059 0.000286 -0.000050 0.000003 3 C 0.000553 0.000341 -0.004118 -0.010510 0.002064 4 H -0.000050 0.000003 0.000461 0.000522 -0.000059 5 C -0.000292 -0.000014 -0.000447 -0.000292 -0.000014 6 O 0.000124 -0.000028 -0.004499 0.013082 0.000029 7 O 0.013079 0.000029 0.000320 0.000124 -0.000028 8 H 0.000259 -0.000002 0.000065 0.000259 -0.000002 9 H -0.001803 0.000088 0.000523 -0.001804 0.000088 10 C 0.001389 0.002384 0.374478 -0.033817 -0.039433 11 H -0.000156 -0.000112 -0.051200 -0.000666 -0.000657 12 C 0.001074 0.001688 -0.023519 0.003493 -0.005862 13 H 0.000017 -0.000001 0.005698 -0.000199 -0.000050 14 C 0.003493 -0.005864 -0.031231 0.001074 0.001688 15 H -0.000199 -0.000050 -0.000156 0.000017 -0.000001 16 C -0.033814 -0.039436 -0.033023 0.001388 0.002384 17 H -0.000666 -0.000656 0.005215 -0.000156 -0.000112 18 C 0.352748 0.375820 0.333678 -0.027674 -0.034061 19 H 0.605940 -0.042568 -0.027675 -0.012411 0.004405 20 H -0.042568 0.602095 -0.034060 0.004405 -0.012447 21 C -0.027675 -0.034060 5.060585 0.352745 0.375820 22 H -0.012411 0.004405 0.352745 0.605945 -0.042570 23 H 0.004405 -0.012447 0.375820 -0.042570 0.602096 Mulliken charges: 1 1 C 0.074772 2 H 0.168163 3 C 0.074775 4 H 0.168164 5 C 0.199154 6 O -0.473957 7 O -0.473958 8 H 0.150527 9 H 0.140561 10 C -0.149470 11 H 0.122803 12 C -0.110653 13 H 0.115827 14 C -0.110653 15 H 0.115826 16 C -0.149472 17 H 0.122805 18 C -0.285522 19 H 0.146538 20 H 0.146378 21 C -0.285527 22 H 0.146541 23 H 0.146377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242935 3 C 0.242939 5 C 0.490243 6 O -0.473957 7 O -0.473958 10 C -0.026667 12 C 0.005173 14 C 0.005173 16 C -0.026667 18 C 0.007394 21 C 0.007391 APT charges: 1 1 C -0.405205 2 H 0.522911 3 C -0.405202 4 H 0.522910 5 C -0.600492 6 O -0.299657 7 O -0.299662 8 H 0.656865 9 H 0.335304 10 C -0.691032 11 H 0.476054 12 C -0.405427 13 H 0.579676 14 C -0.405430 15 H 0.579672 16 C -0.691027 17 H 0.476048 18 C -0.855553 19 H 0.329297 20 H 0.553103 21 C -0.855540 22 H 0.329281 23 H 0.553107 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.117706 3 C 0.117707 5 C 0.391677 6 O -0.299657 7 O -0.299662 10 C -0.214979 12 C 0.174249 14 C 0.174242 16 C -0.214979 18 C 0.026847 21 C 0.026849 Electronic spatial extent (au): = 1462.8842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5920 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5920 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3334 YYY= -0.0002 ZZZ= -4.5892 XYY= -4.5858 XXY= 0.0002 XXZ= 2.3227 XZZ= 4.2930 YZZ= 0.0001 YYZ= -4.6296 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3610 YYYY= -454.0212 ZZZZ= -400.8058 XXXY= 0.0001 XXXZ= 25.2431 YYYX= -0.0004 YYYZ= 0.0001 ZZZX= -1.4207 ZZZY= -0.0003 XXYY= -270.3085 XXZZ= -230.4608 YYZZ= -137.0168 XXYZ= 0.0003 YYXZ= 2.4750 ZZXY= -0.0003 N-N= 6.505326553234D+02 E-N=-2.466033867697D+03 KE= 4.958567271142D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026209 2 O -19.176831 29.026293 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186434 15.890010 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107170 2.296511 13 O -1.013196 2.785728 14 O -0.829083 1.400529 15 O -0.765910 1.721691 16 O -0.733695 1.473751 17 O -0.728676 1.513930 18 O -0.643758 1.895231 19 O -0.614530 1.756570 20 O -0.603988 1.457179 21 O -0.584675 1.408521 22 O -0.532373 1.336098 23 O -0.511536 1.178835 24 O -0.494177 0.996015 25 O -0.470195 1.352495 26 O -0.446714 1.573905 27 O -0.443552 1.142785 28 O -0.441051 1.573974 29 O -0.405579 1.357444 30 O -0.397902 1.212978 31 O -0.389633 1.719192 32 O -0.384146 1.292271 33 O -0.373286 1.574917 34 O -0.355257 2.366912 35 O -0.348815 1.413641 36 O -0.328581 1.796852 37 O -0.319423 1.470107 38 O -0.317078 1.391306 39 O -0.286259 1.368463 40 O -0.198004 1.279519 41 O -0.185596 1.798746 42 V -0.006986 1.479527 43 V 0.010187 1.673708 44 V 0.083784 0.940030 45 V 0.112324 0.984451 46 V 0.119131 1.770395 47 V 0.122473 1.842697 48 V 0.123160 1.000007 49 V 0.135170 1.073440 50 V 0.144245 1.535422 51 V 0.145258 1.041204 52 V 0.163940 1.653324 53 V 0.171443 1.388437 54 V 0.177647 1.367760 55 V 0.192699 1.270980 56 V 0.197769 2.353252 57 V 0.203002 1.219672 58 V 0.228869 1.314631 59 V 0.236120 1.143556 60 V 0.242718 1.412510 61 V 0.249117 1.439815 62 V 0.304390 1.683470 63 V 0.313627 1.479593 64 V 0.326618 1.752219 65 V 0.370135 2.525706 66 V 0.432161 1.929594 67 V 0.473979 1.814286 68 V 0.477974 1.842653 69 V 0.491398 1.616001 70 V 0.508302 2.036335 71 V 0.523168 2.095563 72 V 0.546530 2.522657 73 V 0.547873 1.755778 74 V 0.548669 2.108152 75 V 0.568904 2.371508 76 V 0.579347 2.171884 77 V 0.607436 2.323846 78 V 0.613355 1.950979 79 V 0.618228 1.942451 80 V 0.636306 2.358888 81 V 0.663090 2.521673 82 V 0.678634 2.532032 83 V 0.712831 2.399494 84 V 0.722927 2.418494 85 V 0.740943 2.512538 86 V 0.751900 2.579602 87 V 0.775360 2.174409 88 V 0.795752 2.393725 89 V 0.798774 2.614823 90 V 0.810696 2.533180 91 V 0.828476 2.500806 92 V 0.842089 2.285704 93 V 0.854433 2.766059 94 V 0.864506 2.706420 95 V 0.880608 2.597122 96 V 0.884453 2.489097 97 V 0.885198 2.710961 98 V 0.887090 2.868361 99 V 0.898055 2.577258 100 V 0.913839 2.700583 101 V 0.937169 2.656016 102 V 0.940299 2.589385 103 V 0.951231 2.714961 104 V 1.007936 2.256278 105 V 1.014394 2.336101 106 V 1.022961 2.836237 107 V 1.027238 2.465141 108 V 1.092084 3.076103 109 V 1.099201 2.654242 110 V 1.114147 2.823441 111 V 1.149210 2.615995 112 V 1.151853 2.999964 113 V 1.189445 2.470870 114 V 1.204049 2.548119 115 V 1.251270 2.394747 116 V 1.264398 2.522635 117 V 1.367270 2.620174 118 V 1.370441 2.851779 119 V 1.398334 2.557568 120 V 1.427079 2.655344 121 V 1.432160 2.569733 122 V 1.438590 2.643687 123 V 1.475740 2.604531 124 V 1.492043 2.727384 125 V 1.526425 2.731796 126 V 1.585281 2.729114 127 V 1.639983 2.848153 128 V 1.661085 2.867818 129 V 1.720438 2.847516 130 V 1.723417 2.956254 131 V 1.758456 2.890048 132 V 1.770893 3.084046 133 V 1.794192 3.089685 134 V 1.860013 3.080351 135 V 1.877775 3.223074 136 V 1.885340 3.369063 137 V 1.908418 3.243895 138 V 1.935610 3.247700 139 V 1.958246 3.419516 140 V 1.976516 3.549590 141 V 1.978374 3.699042 142 V 1.981020 3.551947 143 V 2.000540 3.502517 144 V 2.019371 3.666314 145 V 2.041581 3.521365 146 V 2.088895 3.490921 147 V 2.120234 3.689743 148 V 2.140819 3.517846 149 V 2.160227 3.640702 150 V 2.230106 3.505944 151 V 2.254876 3.549623 152 V 2.262029 3.557643 153 V 2.279881 3.600169 154 V 2.291941 3.680051 155 V 2.309598 3.817644 156 V 2.318543 3.601890 157 V 2.371181 3.779165 158 V 2.401511 3.844978 159 V 2.434365 3.875126 160 V 2.448093 3.771409 161 V 2.451439 3.854167 162 V 2.484078 3.927511 163 V 2.522270 3.909305 164 V 2.545385 4.007288 165 V 2.598902 4.362550 166 V 2.627405 4.427868 167 V 2.645179 4.262196 168 V 2.675689 4.223216 169 V 2.692960 4.304455 170 V 2.694418 4.369072 171 V 2.736156 4.291620 172 V 2.765937 4.303072 173 V 2.803888 4.577624 174 V 2.866864 4.485896 175 V 2.879939 4.651900 176 V 2.944567 4.768118 177 V 3.105771 4.916572 178 V 3.131194 4.838745 179 V 4.006240 10.862524 180 V 4.105767 10.794571 181 V 4.127665 10.147708 182 V 4.252017 10.394698 183 V 4.268091 10.250126 184 V 4.362062 10.479351 185 V 4.370176 10.258835 186 V 4.448571 10.340541 187 V 4.489348 10.367745 188 V 4.649655 10.705342 189 V 4.874515 11.552583 Total kinetic energy from orbitals= 4.958567271142D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.010 0.001 180.117 8.213 0.000 127.239 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003533 0.000000617 -0.000001688 2 1 0.000001214 0.000000679 0.000000775 3 6 0.000001047 0.000000785 -0.000002584 4 1 0.000001062 0.000000187 0.000000595 5 6 -0.000003652 -0.000001346 0.000000592 6 8 -0.000002051 -0.000004138 0.000002089 7 8 -0.000000652 0.000003481 -0.000001721 8 1 0.000000490 -0.000000038 -0.000000247 9 1 0.000001909 -0.000000270 -0.000001038 10 6 0.000002309 0.000001958 -0.000001133 11 1 -0.000000764 0.000000027 -0.000001404 12 6 -0.000001196 -0.000001732 0.000003850 13 1 -0.000000808 0.000000171 -0.000000386 14 6 0.000000819 0.000001184 0.000000148 15 1 -0.000000997 -0.000000309 -0.000000359 16 6 -0.000000263 -0.000001191 0.000001366 17 1 -0.000000095 -0.000000196 -0.000001787 18 6 0.000000044 0.000000291 0.000001361 19 1 -0.000000577 0.000001088 -0.000000532 20 1 -0.000000396 0.000000360 0.000001129 21 6 -0.000000596 -0.000000227 0.000000191 22 1 -0.000001179 -0.000000920 0.000000471 23 1 0.000000797 -0.000000462 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004138 RMS 0.000001435 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003724 RMS 0.000000686 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D10 1 0.56539 0.56536 -0.16959 0.16959 0.14496 D23 D3 D7 R2 D71 1 -0.14495 -0.11838 0.11838 -0.11435 -0.11054 RFO step: Lambda0=1.387778781D-17 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007341 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R2 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R3 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R4 4.37585 0.00000 0.00000 0.00005 0.00005 4.37590 R5 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R6 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R7 4.37595 0.00000 0.00000 -0.00006 -0.00006 4.37590 R8 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R9 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 R10 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R11 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R12 4.44175 0.00000 0.00000 -0.00060 -0.00060 4.44116 R13 4.44162 0.00000 0.00000 -0.00047 -0.00047 4.44116 R14 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R15 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R16 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R17 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R18 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R21 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R22 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R24 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R25 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R26 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R27 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 A1 2.21852 0.00000 0.00000 0.00002 0.00002 2.21853 A2 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A3 1.54418 0.00000 0.00000 -0.00004 -0.00004 1.54414 A4 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A5 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A6 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A7 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54413 A12 1.86553 0.00000 0.00000 0.00004 0.00004 1.86557 A13 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A14 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A15 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A16 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A17 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A18 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A19 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86544 A20 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A21 1.82376 0.00000 0.00000 0.00022 0.00022 1.82398 A22 1.82373 0.00000 0.00000 0.00025 0.00025 1.82398 A23 1.05538 0.00000 0.00000 0.00015 0.00015 1.05553 A24 1.73928 0.00000 0.00000 -0.00004 -0.00004 1.73924 A25 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72734 A26 1.63573 0.00000 0.00000 0.00005 0.00005 1.63578 A27 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A28 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A29 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09878 A30 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A31 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A32 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A33 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A34 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A35 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A36 1.72737 0.00000 0.00000 -0.00003 -0.00003 1.72734 A37 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A38 1.63577 0.00000 0.00000 0.00001 0.00001 1.63578 A39 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A40 2.09876 0.00000 0.00000 0.00001 0.00001 2.09878 A41 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A42 1.91101 0.00000 0.00000 -0.00001 -0.00001 1.91100 A43 1.87945 0.00000 0.00000 0.00001 0.00001 1.87947 A44 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A45 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A46 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A47 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A48 2.15575 0.00000 0.00000 -0.00007 -0.00007 2.15568 A49 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A50 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A51 1.87948 0.00000 0.00000 -0.00001 -0.00001 1.87947 A52 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A53 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A54 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A55 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -2.50764 0.00000 0.00000 -0.00001 -0.00001 -2.50764 D3 1.76584 0.00000 0.00000 -0.00006 -0.00006 1.76578 D4 2.50768 0.00000 0.00000 -0.00004 -0.00004 2.50765 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -2.00970 0.00000 0.00000 -0.00006 -0.00006 -2.00976 D7 -1.76580 0.00000 0.00000 0.00002 0.00002 -1.76578 D8 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.69559 0.00000 0.00000 0.00021 0.00021 2.69580 D11 0.09873 0.00000 0.00000 0.00020 0.00020 0.09893 D12 -1.91019 0.00000 0.00000 0.00018 0.00018 -1.91001 D13 -1.25623 0.00000 0.00000 0.00001 0.00001 -1.25621 D14 0.87104 0.00000 0.00000 -0.00001 -0.00001 0.87103 D15 2.90771 0.00000 0.00000 0.00000 0.00000 2.90771 D16 0.98651 0.00000 0.00000 0.00001 0.00001 0.98652 D17 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D18 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D19 3.02077 0.00000 0.00000 0.00003 0.00003 3.02080 D20 -1.13515 0.00000 0.00000 0.00000 0.00000 -1.13514 D21 0.90152 0.00000 0.00000 0.00002 0.00002 0.90154 D22 -0.09874 0.00000 0.00000 -0.00018 -0.00018 -0.09893 D23 -2.69563 0.00000 0.00000 -0.00016 -0.00016 -2.69580 D24 1.91016 0.00000 0.00000 -0.00016 -0.00016 1.91001 D25 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D26 -0.98650 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D27 1.13275 0.00000 0.00000 -0.00001 -0.00001 1.13274 D28 -0.87102 0.00000 0.00000 0.00000 0.00000 -0.87103 D29 1.25624 0.00000 0.00000 -0.00002 -0.00002 1.25621 D30 -2.90769 0.00000 0.00000 -0.00002 -0.00002 -2.90771 D31 1.13516 0.00000 0.00000 -0.00002 -0.00002 1.13514 D32 -3.02077 0.00000 0.00000 -0.00004 -0.00004 -3.02080 D33 -0.90151 0.00000 0.00000 -0.00003 -0.00003 -0.90154 D34 0.15809 0.00000 0.00000 0.00030 0.00030 0.15839 D35 2.24062 0.00000 0.00000 0.00030 0.00030 2.24092 D36 -1.92752 0.00000 0.00000 0.00032 0.00032 -1.92720 D37 -0.15808 0.00000 0.00000 -0.00031 -0.00031 -0.15839 D38 -2.24061 0.00000 0.00000 -0.00031 -0.00031 -2.24092 D39 1.92752 0.00000 0.00000 -0.00032 -0.00032 1.92720 D40 1.57636 0.00000 0.00000 0.00010 0.00010 1.57646 D41 0.48245 0.00000 0.00000 -0.00013 -0.00013 0.48232 D42 -0.48244 0.00000 0.00000 0.00012 0.00012 -0.48232 D43 -1.57634 0.00000 0.00000 -0.00012 -0.00012 -1.57646 D44 -2.59464 0.00000 0.00000 0.00011 0.00011 -2.59452 D45 2.59464 0.00000 0.00000 -0.00012 -0.00012 2.59452 D46 -1.26758 0.00000 0.00000 -0.00019 -0.00019 -1.26777 D47 0.45442 0.00000 0.00000 0.00001 0.00001 0.45443 D48 1.26767 0.00000 0.00000 0.00010 0.00010 1.26777 D49 -0.45437 0.00000 0.00000 -0.00005 -0.00005 -0.45443 D50 -1.76001 0.00000 0.00000 0.00008 0.00008 -1.75993 D51 1.13881 0.00000 0.00000 0.00003 0.00003 1.13883 D52 0.09751 0.00000 0.00000 0.00002 0.00002 0.09754 D53 2.99633 0.00000 0.00000 -0.00003 -0.00003 2.99630 D54 2.78347 0.00000 0.00000 0.00003 0.00003 2.78350 D55 -0.60090 0.00000 0.00000 -0.00003 -0.00003 -0.60093 D56 -1.22223 0.00000 0.00000 0.00004 0.00004 -1.22219 D57 0.95858 0.00000 0.00000 0.00006 0.00006 0.95864 D58 2.95576 0.00000 0.00000 0.00006 0.00006 2.95582 D59 -3.01206 0.00000 0.00000 0.00006 0.00006 -3.01200 D60 -0.83125 0.00000 0.00000 0.00008 0.00008 -0.83118 D61 1.16592 0.00000 0.00000 0.00008 0.00008 1.16600 D62 0.56915 0.00000 0.00000 0.00006 0.00006 0.56921 D63 2.74996 0.00000 0.00000 0.00007 0.00007 2.75003 D64 -1.53605 0.00000 0.00000 0.00007 0.00007 -1.53597 D65 -2.90008 0.00000 0.00000 0.00005 0.00005 -2.90002 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 2.90007 0.00000 0.00000 -0.00005 -0.00005 2.90002 D69 -1.13882 0.00000 0.00000 -0.00001 -0.00001 -1.13883 D70 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D71 0.60094 0.00000 0.00000 -0.00001 -0.00001 0.60093 D72 1.75998 0.00000 0.00000 -0.00005 -0.00005 1.75993 D73 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 D74 -2.78344 0.00000 0.00000 -0.00006 -0.00006 -2.78350 D75 -0.95865 0.00000 0.00000 0.00001 0.00001 -0.95864 D76 -2.95583 0.00000 0.00000 0.00001 0.00001 -2.95582 D77 1.22217 0.00000 0.00000 0.00001 0.00001 1.22219 D78 -2.75007 0.00000 0.00000 0.00004 0.00004 -2.75004 D79 1.53593 0.00000 0.00000 0.00004 0.00004 1.53597 D80 -0.56925 0.00000 0.00000 0.00004 0.00004 -0.56921 D81 0.83119 0.00000 0.00000 -0.00001 -0.00001 0.83118 D82 -1.16600 0.00000 0.00000 0.00000 0.00000 -1.16600 D83 3.01201 0.00000 0.00000 -0.00001 -0.00001 3.01200 D84 1.77121 0.00000 0.00000 0.00003 0.00003 1.77124 D85 -2.49228 0.00000 0.00000 0.00004 0.00004 -2.49223 D86 -0.42036 0.00000 0.00000 0.00004 0.00004 -0.42032 D87 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D88 -2.15991 0.00000 0.00000 -0.00008 -0.00008 -2.15999 D89 2.08926 0.00000 0.00000 -0.00008 -0.00008 2.08918 D90 2.16006 0.00000 0.00000 -0.00007 -0.00007 2.15999 D91 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D92 -2.03392 0.00000 0.00000 -0.00009 -0.00009 -2.03401 D93 -2.08911 0.00000 0.00000 -0.00007 -0.00007 -2.08918 D94 2.03410 0.00000 0.00000 -0.00009 -0.00009 2.03401 D95 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D96 -1.77129 0.00000 0.00000 0.00005 0.00005 -1.77124 D97 0.42025 0.00000 0.00000 0.00007 0.00007 0.42032 D98 2.49217 0.00000 0.00000 0.00006 0.00006 2.49223 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000604 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.348076D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0773 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3929 -DE/DX = 0.0 ! ! R4 R(1,16) 2.3156 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0773 -DE/DX = 0.0 ! ! R6 R(3,6) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,10) 2.3157 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4244 -DE/DX = 0.0 ! ! R9 R(5,7) 1.4244 -DE/DX = 0.0 ! ! R10 R(5,8) 1.098 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0987 -DE/DX = 0.0 ! ! R12 R(9,19) 2.3505 -DE/DX = 0.0 ! ! R13 R(9,22) 2.3504 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,21) 1.5151 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0883 -DE/DX = 0.0 ! ! R18 R(12,14) 1.4078 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3866 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0891 -DE/DX = 0.0 ! ! R22 R(16,18) 1.5151 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0955 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0989 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.1116 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.2782 -DE/DX = 0.0 ! ! A3 A(2,1,16) 88.4748 -DE/DX = 0.0 ! ! A4 A(3,1,7) 108.9928 -DE/DX = 0.0 ! ! A5 A(3,1,16) 106.8166 -DE/DX = 0.0 ! ! A6 A(7,1,16) 106.8863 -DE/DX = 0.0 ! ! A7 A(1,3,4) 127.1126 -DE/DX = 0.0 ! ! A8 A(1,3,6) 108.9926 -DE/DX = 0.0 ! ! A9 A(1,3,10) 106.8159 -DE/DX = 0.0 ! ! A10 A(4,3,6) 114.2783 -DE/DX = 0.0 ! ! A11 A(4,3,10) 88.4736 -DE/DX = 0.0 ! ! A12 A(6,3,10) 106.8871 -DE/DX = 0.0 ! ! A13 A(6,5,7) 107.3909 -DE/DX = 0.0 ! ! A14 A(6,5,8) 109.7871 -DE/DX = 0.0 ! ! A15 A(6,5,9) 109.8871 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.7875 -DE/DX = 0.0 ! ! A17 A(7,5,9) 109.8871 -DE/DX = 0.0 ! ! A18 A(8,5,9) 110.0597 -DE/DX = 0.0 ! ! A19 A(3,6,5) 106.8833 -DE/DX = 0.0 ! ! A20 A(1,7,5) 106.8832 -DE/DX = 0.0 ! ! A21 A(5,9,19) 104.4937 -DE/DX = 0.0 ! ! A22 A(5,9,22) 104.4923 -DE/DX = 0.0 ! ! A23 A(19,9,22) 60.4687 -DE/DX = 0.0 ! ! A24 A(3,10,11) 99.6535 -DE/DX = 0.0 ! ! A25 A(3,10,12) 98.9697 -DE/DX = 0.0 ! ! A26 A(3,10,21) 93.7205 -DE/DX = 0.0 ! ! A27 A(11,10,12) 119.2218 -DE/DX = 0.0 ! ! A28 A(11,10,21) 115.5329 -DE/DX = 0.0 ! ! A29 A(12,10,21) 120.2515 -DE/DX = 0.0 ! ! A30 A(10,12,13) 120.2859 -DE/DX = 0.0 ! ! A31 A(10,12,14) 118.4541 -DE/DX = 0.0 ! ! A32 A(13,12,14) 119.7792 -DE/DX = 0.0 ! ! A33 A(12,14,15) 119.7791 -DE/DX = 0.0 ! ! A34 A(12,14,16) 118.4539 -DE/DX = 0.0 ! ! A35 A(15,14,16) 120.286 -DE/DX = 0.0 ! ! A36 A(1,16,14) 98.971 -DE/DX = 0.0 ! ! A37 A(1,16,17) 99.6524 -DE/DX = 0.0 ! ! A38 A(1,16,18) 93.7229 -DE/DX = 0.0 ! ! A39 A(14,16,17) 119.2223 -DE/DX = 0.0 ! ! A40 A(14,16,18) 120.2503 -DE/DX = 0.0 ! ! A41 A(17,16,18) 115.5325 -DE/DX = 0.0 ! ! A42 A(16,18,19) 109.4926 -DE/DX = 0.0 ! ! A43 A(16,18,20) 107.6847 -DE/DX = 0.0 ! ! A44 A(16,18,21) 112.7308 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6694 -DE/DX = 0.0 ! ! A46 A(19,18,21) 111.6645 -DE/DX = 0.0 ! ! A47 A(20,18,21) 109.2793 -DE/DX = 0.0 ! ! A48 A(9,19,18) 123.5153 -DE/DX = 0.0 ! ! A49 A(10,21,18) 112.7304 -DE/DX = 0.0 ! ! A50 A(10,21,22) 109.4916 -DE/DX = 0.0 ! ! A51 A(10,21,23) 107.6862 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.6648 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2795 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6689 -DE/DX = 0.0 ! ! A55 A(9,22,21) 123.5189 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.002 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -143.6771 -DE/DX = 0.0 ! ! D3 D(2,1,3,10) 101.1752 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) 143.6796 -DE/DX = 0.0 ! ! D5 D(7,1,3,6) 0.0006 -DE/DX = 0.0 ! ! D6 D(7,1,3,10) -115.1472 -DE/DX = 0.0 ! ! D7 D(16,1,3,4) -101.1731 -DE/DX = 0.0 ! ! D8 D(16,1,3,6) 115.1478 -DE/DX = 0.0 ! ! D9 D(16,1,3,10) 0.0001 -DE/DX = 0.0 ! ! D10 D(2,1,7,5) 154.446 -DE/DX = 0.0 ! ! D11 D(3,1,7,5) 5.6567 -DE/DX = 0.0 ! ! D12 D(16,1,7,5) -109.4456 -DE/DX = 0.0 ! ! D13 D(2,1,16,14) -71.9764 -DE/DX = 0.0 ! ! D14 D(2,1,16,17) 49.907 -DE/DX = 0.0 ! ! D15 D(2,1,16,18) 166.5996 -DE/DX = 0.0 ! ! D16 D(3,1,16,14) 56.5226 -DE/DX = 0.0 ! ! D17 D(3,1,16,17) 178.406 -DE/DX = 0.0 ! ! D18 D(3,1,16,18) -64.9014 -DE/DX = 0.0 ! ! D19 D(7,1,16,14) 173.0775 -DE/DX = 0.0 ! ! D20 D(7,1,16,17) -65.0391 -DE/DX = 0.0 ! ! D21 D(7,1,16,18) 51.6535 -DE/DX = 0.0 ! ! D22 D(1,3,6,5) -5.6576 -DE/DX = 0.0 ! ! D23 D(4,3,6,5) -154.4484 -DE/DX = 0.0 ! ! D24 D(10,3,6,5) 109.4442 -DE/DX = 0.0 ! ! D25 D(1,3,10,11) -178.4053 -DE/DX = 0.0 ! ! D26 D(1,3,10,12) -56.5225 -DE/DX = 0.0 ! ! D27 D(1,3,10,21) 64.9021 -DE/DX = 0.0 ! ! D28 D(4,3,10,11) -49.9058 -DE/DX = 0.0 ! ! D29 D(4,3,10,12) 71.977 -DE/DX = 0.0 ! ! D30 D(4,3,10,21) -166.5985 -DE/DX = 0.0 ! ! D31 D(6,3,10,11) 65.04 -DE/DX = 0.0 ! ! D32 D(6,3,10,12) -173.0772 -DE/DX = 0.0 ! ! D33 D(6,3,10,21) -51.6527 -DE/DX = 0.0 ! ! D34 D(7,5,6,3) 9.0578 -DE/DX = 0.0 ! ! D35 D(8,5,6,3) 128.378 -DE/DX = 0.0 ! ! D36 D(9,5,6,3) -110.4385 -DE/DX = 0.0 ! ! D37 D(6,5,7,1) -9.0574 -DE/DX = 0.0 ! ! D38 D(8,5,7,1) -128.3774 -DE/DX = 0.0 ! ! D39 D(9,5,7,1) 110.4389 -DE/DX = 0.0 ! ! D40 D(6,5,9,19) 90.3186 -DE/DX = 0.0 ! ! D41 D(6,5,9,22) 27.6423 -DE/DX = 0.0 ! ! D42 D(7,5,9,19) -27.6416 -DE/DX = 0.0 ! ! D43 D(7,5,9,22) -90.3179 -DE/DX = 0.0 ! ! D44 D(8,5,9,19) -148.6617 -DE/DX = 0.0 ! ! D45 D(8,5,9,22) 148.662 -DE/DX = 0.0 ! ! D46 D(5,9,19,18) -72.6272 -DE/DX = 0.0 ! ! D47 D(22,9,19,18) 26.0362 -DE/DX = 0.0 ! ! D48 D(5,9,22,21) 72.6322 -DE/DX = 0.0 ! ! D49 D(19,9,22,21) -26.0337 -DE/DX = 0.0 ! ! D50 D(3,10,12,13) -100.8412 -DE/DX = 0.0 ! ! D51 D(3,10,12,14) 65.2487 -DE/DX = 0.0 ! ! D52 D(11,10,12,13) 5.5871 -DE/DX = 0.0 ! ! D53 D(11,10,12,14) 171.677 -DE/DX = 0.0 ! ! D54 D(21,10,12,13) 159.4812 -DE/DX = 0.0 ! ! D55 D(21,10,12,14) -34.4289 -DE/DX = 0.0 ! ! D56 D(3,10,21,18) -70.0284 -DE/DX = 0.0 ! ! D57 D(3,10,21,22) 54.9228 -DE/DX = 0.0 ! ! D58 D(3,10,21,23) 169.3526 -DE/DX = 0.0 ! ! D59 D(11,10,21,18) -172.5785 -DE/DX = 0.0 ! ! D60 D(11,10,21,22) -47.6272 -DE/DX = 0.0 ! ! D61 D(11,10,21,23) 66.8026 -DE/DX = 0.0 ! ! D62 D(12,10,21,18) 32.6099 -DE/DX = 0.0 ! ! D63 D(12,10,21,22) 157.5612 -DE/DX = 0.0 ! ! D64 D(12,10,21,23) -88.0091 -DE/DX = 0.0 ! ! D65 D(10,12,14,15) -166.1621 -DE/DX = 0.0 ! ! D66 D(10,12,14,16) -0.0004 -DE/DX = 0.0 ! ! D67 D(13,12,14,15) 0.0002 -DE/DX = 0.0 ! ! D68 D(13,12,14,16) 166.1618 -DE/DX = 0.0 ! ! D69 D(12,14,16,1) -65.2498 -DE/DX = 0.0 ! ! D70 D(12,14,16,17) -171.6777 -DE/DX = 0.0 ! ! D71 D(12,14,16,18) 34.4312 -DE/DX = 0.0 ! ! D72 D(15,14,16,1) 100.8395 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) -5.5884 -DE/DX = 0.0 ! ! D74 D(15,14,16,18) -159.4795 -DE/DX = 0.0 ! ! D75 D(1,16,18,19) -54.9266 -DE/DX = 0.0 ! ! D76 D(1,16,18,20) -169.3566 -DE/DX = 0.0 ! ! D77 D(1,16,18,21) 70.0254 -DE/DX = 0.0 ! ! D78 D(14,16,18,19) -157.5676 -DE/DX = 0.0 ! ! D79 D(14,16,18,20) 88.0023 -DE/DX = 0.0 ! ! D80 D(14,16,18,21) -32.6157 -DE/DX = 0.0 ! ! D81 D(17,16,18,19) 47.6234 -DE/DX = 0.0 ! ! D82 D(17,16,18,20) -66.8067 -DE/DX = 0.0 ! ! D83 D(17,16,18,21) 172.5753 -DE/DX = 0.0 ! ! D84 D(16,18,19,9) 101.4827 -DE/DX = 0.0 ! ! D85 D(20,18,19,9) -142.7969 -DE/DX = 0.0 ! ! D86 D(21,18,19,9) -24.0847 -DE/DX = 0.0 ! ! D87 D(16,18,21,10) 0.0035 -DE/DX = 0.0 ! ! D88 D(16,18,21,22) -123.754 -DE/DX = 0.0 ! ! D89 D(16,18,21,23) 119.706 -DE/DX = 0.0 ! ! D90 D(19,18,21,10) 123.7624 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 0.005 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -116.5351 -DE/DX = 0.0 ! ! D93 D(20,18,21,10) -119.6972 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 116.5453 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) 0.0053 -DE/DX = 0.0 ! ! D96 D(10,21,22,9) -101.4877 -DE/DX = 0.0 ! ! D97 D(18,21,22,9) 24.0786 -DE/DX = 0.0 ! ! D98 D(23,21,22,9) 142.7908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758512 0.694623 -0.970957 2 1 0 -0.506248 1.344633 -1.792153 3 6 0 -0.758512 -0.694596 -0.970986 4 1 0 -0.506223 -1.344586 -1.792190 5 6 0 -2.404167 -0.000011 0.418616 6 8 0 -1.815864 -1.147924 -0.185712 7 8 0 -1.815859 1.147924 -0.185652 8 1 0 -3.487555 -0.000007 0.240072 9 1 0 -2.200156 -0.000038 1.498175 10 6 0 1.194076 -1.364531 0.078225 11 1 0 1.088712 -2.444703 -0.012335 12 6 0 2.109657 -0.703852 -0.726688 13 1 0 2.649332 -1.244347 -1.501937 14 6 0 2.109633 0.703903 -0.726672 15 1 0 2.649288 1.244433 -1.501911 16 6 0 1.194023 1.364527 0.078250 17 1 0 1.088622 2.444699 -0.012269 18 6 0 0.792334 0.779062 1.416708 19 1 0 -0.181050 1.183512 1.715315 20 1 0 1.507581 1.141864 2.167939 21 6 0 0.792317 -0.779115 1.416681 22 1 0 -0.181099 -1.183559 1.715189 23 1 0 1.507486 -1.141962 2.167964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077271 0.000000 3 C 1.389219 2.212783 0.000000 4 H 2.212792 2.689219 1.077271 0.000000 5 C 2.263097 3.208997 2.263100 3.209009 0.000000 6 O 2.264858 3.241695 1.392894 2.081972 1.424436 7 O 1.392899 2.081975 2.264865 3.241715 1.424430 8 H 3.065416 3.850479 3.065419 3.850496 1.098002 9 H 2.942364 3.937477 2.942364 3.937476 1.098667 10 C 3.025475 3.705265 2.315655 2.527819 3.863306 11 H 3.766505 4.480035 2.719214 2.630962 4.285142 12 C 3.200280 3.489193 2.878569 2.896319 4.709747 13 H 3.956633 4.092032 3.492497 3.170461 5.547499 14 C 2.878544 2.896311 3.200273 3.489174 4.709731 15 H 3.492464 3.170440 3.956617 4.092008 5.547474 16 C 2.315599 2.527790 3.025438 3.705223 3.863261 17 H 2.719146 2.630920 3.766459 4.479992 4.285072 18 C 2.848367 3.507560 3.205912 4.061177 3.438133 19 H 2.790794 3.526194 3.328207 4.335852 2.832738 20 H 3.897162 4.447353 4.284929 5.091214 4.434612 21 C 3.205899 4.061181 2.848362 3.507537 3.438117 22 H 3.328116 4.335773 2.790704 3.526095 2.832652 23 H 4.284929 5.091248 3.897164 4.447348 4.434557 6 7 8 9 10 6 O 0.000000 7 O 2.295848 0.000000 8 H 2.072090 2.072089 0.000000 9 H 2.073837 2.073831 1.800061 0.000000 10 C 3.029244 3.929602 4.879118 3.924144 0.000000 11 H 3.185633 4.623153 5.194465 4.367457 1.089070 12 C 3.987427 4.373954 5.723531 4.901006 1.386604 13 H 4.656149 5.233880 6.499566 5.836652 2.151540 14 C 4.373949 3.987398 5.723513 4.900996 2.400942 15 H 5.233864 4.656113 6.499537 5.836637 3.379521 16 C 3.929568 3.029183 4.879069 3.924115 2.729058 17 H 4.623101 3.185545 5.194387 4.367407 3.811764 18 C 3.617143 3.083227 4.506536 3.093320 2.558891 19 H 3.423757 2.507497 3.809204 2.350474 3.326193 20 H 4.672054 4.072429 5.474662 3.936983 3.278293 21 C 3.083227 3.617117 4.506520 3.093299 1.515119 22 H 2.507419 3.423660 3.809123 2.350406 2.145579 23 H 4.072405 4.672013 5.474602 3.936904 2.124799 11 12 13 14 15 11 H 0.000000 12 C 2.140839 0.000000 13 H 2.468867 1.088299 0.000000 14 C 3.386189 1.407755 2.165176 0.000000 15 H 4.273635 2.165176 2.488780 1.088299 0.000000 16 C 3.811762 2.400938 3.379518 1.386602 2.151541 17 H 4.889402 3.386190 4.273639 2.140842 2.468876 18 C 3.538738 2.920363 4.007632 2.516943 3.490442 19 H 4.214382 3.843548 4.925066 3.382389 4.285448 20 H 4.218117 3.485402 4.523891 2.988821 3.844713 21 C 2.214525 2.516958 3.490455 2.920381 4.007651 22 H 2.487417 3.382373 4.285433 3.843521 4.925035 23 H 2.574142 2.988906 3.844798 3.485501 4.524000 16 17 18 19 20 16 C 0.000000 17 H 1.089071 0.000000 18 C 1.515121 2.214522 0.000000 19 H 2.145594 2.487410 1.095547 0.000000 20 H 2.124782 2.574143 1.098887 1.748736 0.000000 21 C 2.558899 3.538739 1.558177 2.211002 2.183152 22 H 3.326150 4.214328 2.211005 2.367071 2.909332 23 H 3.278361 4.218175 2.183154 2.909274 2.283826 21 22 23 21 C 0.000000 22 H 1.095546 0.000000 23 H 1.098886 1.748729 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758512 -0.694623 -0.970957 2 1 0 0.506248 -1.344633 -1.792153 3 6 0 0.758512 0.694596 -0.970986 4 1 0 0.506223 1.344586 -1.792190 5 6 0 2.404167 0.000011 0.418616 6 8 0 1.815864 1.147924 -0.185712 7 8 0 1.815859 -1.147924 -0.185652 8 1 0 3.487555 0.000006 0.240072 9 1 0 2.200156 0.000038 1.498175 10 6 0 -1.194076 1.364531 0.078225 11 1 0 -1.088712 2.444703 -0.012335 12 6 0 -2.109657 0.703852 -0.726688 13 1 0 -2.649332 1.244347 -1.501937 14 6 0 -2.109633 -0.703903 -0.726672 15 1 0 -2.649288 -1.244433 -1.501911 16 6 0 -1.194023 -1.364527 0.078250 17 1 0 -1.088622 -2.444699 -0.012269 18 6 0 -0.792334 -0.779062 1.416708 19 1 0 0.181050 -1.183512 1.715315 20 1 0 -1.507581 -1.141864 2.167939 21 6 0 -0.792317 0.779115 1.416681 22 1 0 0.181099 1.183559 1.715189 23 1 0 -1.507486 1.141962 2.167964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100722 1.0127355 0.9486737 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RB3LYP|6-31G(d)|C9H12O2|MEA15|02-No v-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfpr int integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.75 8512,0.694623,-0.970957|H,-0.506248,1.344633,-1.792153|C,-0.758512,-0. 694596,-0.970986|H,-0.506223,-1.344586,-1.79219|C,-2.404167,-0.000011, 0.418616|O,-1.815864,-1.147924,-0.185712|O,-1.815859,1.147924,-0.18565 2|H,-3.487555,-0.000007,0.240072|H,-2.200156,-0.000038,1.498175|C,1.19 4076,-1.364531,0.078225|H,1.088712,-2.444703,-0.012335|C,2.109657,-0.7 03852,-0.726688|H,2.649332,-1.244347,-1.501937|C,2.109633,0.703903,-0. 726672|H,2.649288,1.244433,-1.501911|C,1.194023,1.364527,0.07825|H,1.0 88622,2.444699,-0.012269|C,0.792334,0.779062,1.416708|H,-0.18105,1.183 512,1.715315|H,1.507581,1.141864,2.167939|C,0.792317,-0.779115,1.41668 1|H,-0.181099,-1.183559,1.715189|H,1.507486,-1.141962,2.167964||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.164e-009|RMSF=1.435 e-006|Dipole=-0.1145899,0.0000005,-0.0985556|Polar=0.,0.,0.,0.,0.,0.|Q uadrupole=-1.1814175,-1.3272705,2.5086881,-0.0000163,-1.9270536,-0.000 0827|PG=C01 [X(C9H12O2)]||@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 10 minutes 51.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 11:49:57 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\meaexotsoptb3ylpMO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.758512,0.694623,-0.970957 H,0,-0.506248,1.344633,-1.792153 C,0,-0.758512,-0.694596,-0.970986 H,0,-0.506223,-1.344586,-1.79219 C,0,-2.404167,-0.000011,0.418616 O,0,-1.815864,-1.147924,-0.185712 O,0,-1.815859,1.147924,-0.185652 H,0,-3.487555,-0.000007,0.240072 H,0,-2.200156,-0.000038,1.498175 C,0,1.194076,-1.364531,0.078225 H,0,1.088712,-2.444703,-0.012335 C,0,2.109657,-0.703852,-0.726688 H,0,2.649332,-1.244347,-1.501937 C,0,2.109633,0.703903,-0.726672 H,0,2.649288,1.244433,-1.501911 C,0,1.194023,1.364527,0.07825 H,0,1.088622,2.444699,-0.012269 C,0,0.792334,0.779062,1.416708 H,0,-0.18105,1.183512,1.715315 H,0,1.507581,1.141864,2.167939 C,0,0.792317,-0.779115,1.416681 H,0,-0.181099,-1.183559,1.715189 H,0,1.507486,-1.141962,2.167964 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0773 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3929 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.3156 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0773 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,10) 2.3157 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4244 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.4244 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.098 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(9,19) 2.3505 calculate D2E/DX2 analytically ! ! R13 R(9,22) 2.3504 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(10,21) 1.5151 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0883 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.4078 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3866 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0891 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.5151 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0955 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0989 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5582 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.1116 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.2782 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 88.4748 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 108.9928 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 106.8166 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 106.8863 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 127.1126 calculate D2E/DX2 analytically ! ! A8 A(1,3,6) 108.9926 calculate D2E/DX2 analytically ! ! A9 A(1,3,10) 106.8159 calculate D2E/DX2 analytically ! ! A10 A(4,3,6) 114.2783 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 88.4736 calculate D2E/DX2 analytically ! ! A12 A(6,3,10) 106.8871 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 107.3909 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 109.7871 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 109.8871 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 109.7875 calculate D2E/DX2 analytically ! ! A17 A(7,5,9) 109.8871 calculate D2E/DX2 analytically ! ! A18 A(8,5,9) 110.0597 calculate D2E/DX2 analytically ! ! A19 A(3,6,5) 106.8833 calculate D2E/DX2 analytically ! ! A20 A(1,7,5) 106.8832 calculate D2E/DX2 analytically ! ! A21 A(5,9,19) 104.4937 calculate D2E/DX2 analytically ! ! A22 A(5,9,22) 104.4923 calculate D2E/DX2 analytically ! ! A23 A(19,9,22) 60.4687 calculate D2E/DX2 analytically ! ! A24 A(3,10,11) 99.6535 calculate D2E/DX2 analytically ! ! A25 A(3,10,12) 98.9697 calculate D2E/DX2 analytically ! ! A26 A(3,10,21) 93.7205 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 119.2218 calculate D2E/DX2 analytically ! ! A28 A(11,10,21) 115.5329 calculate D2E/DX2 analytically ! ! A29 A(12,10,21) 120.2515 calculate D2E/DX2 analytically ! ! A30 A(10,12,13) 120.2859 calculate D2E/DX2 analytically ! ! A31 A(10,12,14) 118.4541 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 119.7792 calculate D2E/DX2 analytically ! ! A33 A(12,14,15) 119.7791 calculate D2E/DX2 analytically ! ! A34 A(12,14,16) 118.4539 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 120.286 calculate D2E/DX2 analytically ! ! A36 A(1,16,14) 98.971 calculate D2E/DX2 analytically ! ! A37 A(1,16,17) 99.6524 calculate D2E/DX2 analytically ! ! A38 A(1,16,18) 93.7229 calculate D2E/DX2 analytically ! ! A39 A(14,16,17) 119.2223 calculate D2E/DX2 analytically ! ! A40 A(14,16,18) 120.2503 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 115.5325 calculate D2E/DX2 analytically ! ! A42 A(16,18,19) 109.4926 calculate D2E/DX2 analytically ! ! A43 A(16,18,20) 107.6847 calculate D2E/DX2 analytically ! ! A44 A(16,18,21) 112.7308 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.6694 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 111.6645 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 109.2793 calculate D2E/DX2 analytically ! ! A48 A(9,19,18) 123.5153 calculate D2E/DX2 analytically ! ! A49 A(10,21,18) 112.7304 calculate D2E/DX2 analytically ! ! A50 A(10,21,22) 109.4916 calculate D2E/DX2 analytically ! ! A51 A(10,21,23) 107.6862 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 111.6648 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.2795 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.6689 calculate D2E/DX2 analytically ! ! A55 A(9,22,21) 123.5189 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) -143.6771 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,10) 101.1752 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,4) 143.6796 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,6) 0.0006 calculate D2E/DX2 analytically ! ! D6 D(7,1,3,10) -115.1472 calculate D2E/DX2 analytically ! ! D7 D(16,1,3,4) -101.1731 calculate D2E/DX2 analytically ! ! D8 D(16,1,3,6) 115.1478 calculate D2E/DX2 analytically ! ! D9 D(16,1,3,10) 0.0001 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,5) 154.446 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,5) 5.6567 calculate D2E/DX2 analytically ! ! D12 D(16,1,7,5) -109.4456 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,14) -71.9764 calculate D2E/DX2 analytically ! ! D14 D(2,1,16,17) 49.907 calculate D2E/DX2 analytically ! ! D15 D(2,1,16,18) 166.5996 calculate D2E/DX2 analytically ! ! D16 D(3,1,16,14) 56.5226 calculate D2E/DX2 analytically ! ! D17 D(3,1,16,17) 178.406 calculate D2E/DX2 analytically ! ! D18 D(3,1,16,18) -64.9014 calculate D2E/DX2 analytically ! ! D19 D(7,1,16,14) 173.0775 calculate D2E/DX2 analytically ! ! D20 D(7,1,16,17) -65.0391 calculate D2E/DX2 analytically ! ! D21 D(7,1,16,18) 51.6535 calculate D2E/DX2 analytically ! ! D22 D(1,3,6,5) -5.6576 calculate D2E/DX2 analytically ! ! D23 D(4,3,6,5) -154.4484 calculate D2E/DX2 analytically ! ! D24 D(10,3,6,5) 109.4442 calculate D2E/DX2 analytically ! ! D25 D(1,3,10,11) -178.4053 calculate D2E/DX2 analytically ! ! D26 D(1,3,10,12) -56.5225 calculate D2E/DX2 analytically ! ! D27 D(1,3,10,21) 64.9021 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,11) -49.9058 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,12) 71.977 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,21) -166.5985 calculate D2E/DX2 analytically ! ! D31 D(6,3,10,11) 65.04 calculate D2E/DX2 analytically ! ! D32 D(6,3,10,12) -173.0772 calculate D2E/DX2 analytically ! ! D33 D(6,3,10,21) -51.6527 calculate D2E/DX2 analytically ! ! D34 D(7,5,6,3) 9.0578 calculate D2E/DX2 analytically ! ! D35 D(8,5,6,3) 128.378 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,3) -110.4385 calculate D2E/DX2 analytically ! ! D37 D(6,5,7,1) -9.0574 calculate D2E/DX2 analytically ! ! D38 D(8,5,7,1) -128.3774 calculate D2E/DX2 analytically ! ! D39 D(9,5,7,1) 110.4389 calculate D2E/DX2 analytically ! ! D40 D(6,5,9,19) 90.3186 calculate D2E/DX2 analytically ! ! D41 D(6,5,9,22) 27.6423 calculate D2E/DX2 analytically ! ! D42 D(7,5,9,19) -27.6416 calculate D2E/DX2 analytically ! ! D43 D(7,5,9,22) -90.3179 calculate D2E/DX2 analytically ! ! D44 D(8,5,9,19) -148.6617 calculate D2E/DX2 analytically ! ! D45 D(8,5,9,22) 148.662 calculate D2E/DX2 analytically ! ! D46 D(5,9,19,18) -72.6272 calculate D2E/DX2 analytically ! ! D47 D(22,9,19,18) 26.0362 calculate D2E/DX2 analytically ! ! D48 D(5,9,22,21) 72.6322 calculate D2E/DX2 analytically ! ! D49 D(19,9,22,21) -26.0337 calculate D2E/DX2 analytically ! ! D50 D(3,10,12,13) -100.8412 calculate D2E/DX2 analytically ! ! D51 D(3,10,12,14) 65.2487 calculate D2E/DX2 analytically ! ! D52 D(11,10,12,13) 5.5871 calculate D2E/DX2 analytically ! ! D53 D(11,10,12,14) 171.677 calculate D2E/DX2 analytically ! ! D54 D(21,10,12,13) 159.4812 calculate D2E/DX2 analytically ! ! D55 D(21,10,12,14) -34.4289 calculate D2E/DX2 analytically ! ! D56 D(3,10,21,18) -70.0284 calculate D2E/DX2 analytically ! ! D57 D(3,10,21,22) 54.9228 calculate D2E/DX2 analytically ! ! D58 D(3,10,21,23) 169.3526 calculate D2E/DX2 analytically ! ! D59 D(11,10,21,18) -172.5785 calculate D2E/DX2 analytically ! ! D60 D(11,10,21,22) -47.6272 calculate D2E/DX2 analytically ! ! D61 D(11,10,21,23) 66.8026 calculate D2E/DX2 analytically ! ! D62 D(12,10,21,18) 32.6099 calculate D2E/DX2 analytically ! ! D63 D(12,10,21,22) 157.5612 calculate D2E/DX2 analytically ! ! D64 D(12,10,21,23) -88.0091 calculate D2E/DX2 analytically ! ! D65 D(10,12,14,15) -166.1621 calculate D2E/DX2 analytically ! ! D66 D(10,12,14,16) -0.0004 calculate D2E/DX2 analytically ! ! D67 D(13,12,14,15) 0.0002 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,16) 166.1618 calculate D2E/DX2 analytically ! ! D69 D(12,14,16,1) -65.2498 calculate D2E/DX2 analytically ! ! D70 D(12,14,16,17) -171.6777 calculate D2E/DX2 analytically ! ! D71 D(12,14,16,18) 34.4312 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,1) 100.8395 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) -5.5884 calculate D2E/DX2 analytically ! ! D74 D(15,14,16,18) -159.4795 calculate D2E/DX2 analytically ! ! D75 D(1,16,18,19) -54.9266 calculate D2E/DX2 analytically ! ! D76 D(1,16,18,20) -169.3566 calculate D2E/DX2 analytically ! ! D77 D(1,16,18,21) 70.0254 calculate D2E/DX2 analytically ! ! D78 D(14,16,18,19) -157.5676 calculate D2E/DX2 analytically ! ! D79 D(14,16,18,20) 88.0023 calculate D2E/DX2 analytically ! ! D80 D(14,16,18,21) -32.6157 calculate D2E/DX2 analytically ! ! D81 D(17,16,18,19) 47.6234 calculate D2E/DX2 analytically ! ! D82 D(17,16,18,20) -66.8067 calculate D2E/DX2 analytically ! ! D83 D(17,16,18,21) 172.5753 calculate D2E/DX2 analytically ! ! D84 D(16,18,19,9) 101.4827 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,9) -142.7969 calculate D2E/DX2 analytically ! ! D86 D(21,18,19,9) -24.0847 calculate D2E/DX2 analytically ! ! D87 D(16,18,21,10) 0.0035 calculate D2E/DX2 analytically ! ! D88 D(16,18,21,22) -123.754 calculate D2E/DX2 analytically ! ! D89 D(16,18,21,23) 119.706 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,10) 123.7624 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 0.005 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -116.5351 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,10) -119.6972 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 116.5453 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) 0.0053 calculate D2E/DX2 analytically ! ! D96 D(10,21,22,9) -101.4877 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,9) 24.0786 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,9) 142.7908 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758512 0.694623 -0.970957 2 1 0 -0.506248 1.344633 -1.792153 3 6 0 -0.758512 -0.694596 -0.970986 4 1 0 -0.506223 -1.344586 -1.792190 5 6 0 -2.404167 -0.000011 0.418616 6 8 0 -1.815864 -1.147924 -0.185712 7 8 0 -1.815859 1.147924 -0.185652 8 1 0 -3.487555 -0.000007 0.240072 9 1 0 -2.200156 -0.000038 1.498175 10 6 0 1.194076 -1.364531 0.078225 11 1 0 1.088712 -2.444703 -0.012335 12 6 0 2.109657 -0.703852 -0.726688 13 1 0 2.649332 -1.244347 -1.501937 14 6 0 2.109633 0.703903 -0.726672 15 1 0 2.649288 1.244433 -1.501911 16 6 0 1.194023 1.364527 0.078250 17 1 0 1.088622 2.444699 -0.012269 18 6 0 0.792334 0.779062 1.416708 19 1 0 -0.181050 1.183512 1.715315 20 1 0 1.507581 1.141864 2.167939 21 6 0 0.792317 -0.779115 1.416681 22 1 0 -0.181099 -1.183559 1.715189 23 1 0 1.507486 -1.141962 2.167964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077271 0.000000 3 C 1.389219 2.212783 0.000000 4 H 2.212792 2.689219 1.077271 0.000000 5 C 2.263097 3.208997 2.263100 3.209009 0.000000 6 O 2.264858 3.241695 1.392894 2.081972 1.424436 7 O 1.392899 2.081975 2.264865 3.241715 1.424430 8 H 3.065416 3.850479 3.065419 3.850496 1.098002 9 H 2.942364 3.937477 2.942364 3.937476 1.098667 10 C 3.025475 3.705265 2.315655 2.527819 3.863306 11 H 3.766505 4.480035 2.719214 2.630962 4.285142 12 C 3.200280 3.489193 2.878569 2.896319 4.709747 13 H 3.956633 4.092032 3.492497 3.170461 5.547499 14 C 2.878544 2.896311 3.200273 3.489174 4.709731 15 H 3.492464 3.170440 3.956617 4.092008 5.547474 16 C 2.315599 2.527790 3.025438 3.705223 3.863261 17 H 2.719146 2.630920 3.766459 4.479992 4.285072 18 C 2.848367 3.507560 3.205912 4.061177 3.438133 19 H 2.790794 3.526194 3.328207 4.335852 2.832738 20 H 3.897162 4.447353 4.284929 5.091214 4.434612 21 C 3.205899 4.061181 2.848362 3.507537 3.438117 22 H 3.328116 4.335773 2.790704 3.526095 2.832652 23 H 4.284929 5.091248 3.897164 4.447348 4.434557 6 7 8 9 10 6 O 0.000000 7 O 2.295848 0.000000 8 H 2.072090 2.072089 0.000000 9 H 2.073837 2.073831 1.800061 0.000000 10 C 3.029244 3.929602 4.879118 3.924144 0.000000 11 H 3.185633 4.623153 5.194465 4.367457 1.089070 12 C 3.987427 4.373954 5.723531 4.901006 1.386604 13 H 4.656149 5.233880 6.499566 5.836652 2.151540 14 C 4.373949 3.987398 5.723513 4.900996 2.400942 15 H 5.233864 4.656113 6.499537 5.836637 3.379521 16 C 3.929568 3.029183 4.879069 3.924115 2.729058 17 H 4.623101 3.185545 5.194387 4.367407 3.811764 18 C 3.617143 3.083227 4.506536 3.093320 2.558891 19 H 3.423757 2.507497 3.809204 2.350474 3.326193 20 H 4.672054 4.072429 5.474662 3.936983 3.278293 21 C 3.083227 3.617117 4.506520 3.093299 1.515119 22 H 2.507419 3.423660 3.809123 2.350406 2.145579 23 H 4.072405 4.672013 5.474602 3.936904 2.124799 11 12 13 14 15 11 H 0.000000 12 C 2.140839 0.000000 13 H 2.468867 1.088299 0.000000 14 C 3.386189 1.407755 2.165176 0.000000 15 H 4.273635 2.165176 2.488780 1.088299 0.000000 16 C 3.811762 2.400938 3.379518 1.386602 2.151541 17 H 4.889402 3.386190 4.273639 2.140842 2.468876 18 C 3.538738 2.920363 4.007632 2.516943 3.490442 19 H 4.214382 3.843548 4.925066 3.382389 4.285448 20 H 4.218117 3.485402 4.523891 2.988821 3.844713 21 C 2.214525 2.516958 3.490455 2.920381 4.007651 22 H 2.487417 3.382373 4.285433 3.843521 4.925035 23 H 2.574142 2.988906 3.844798 3.485501 4.524000 16 17 18 19 20 16 C 0.000000 17 H 1.089071 0.000000 18 C 1.515121 2.214522 0.000000 19 H 2.145594 2.487410 1.095547 0.000000 20 H 2.124782 2.574143 1.098887 1.748736 0.000000 21 C 2.558899 3.538739 1.558177 2.211002 2.183152 22 H 3.326150 4.214328 2.211005 2.367071 2.909332 23 H 3.278361 4.218175 2.183154 2.909274 2.283826 21 22 23 21 C 0.000000 22 H 1.095546 0.000000 23 H 1.098886 1.748729 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758512 -0.694623 -0.970957 2 1 0 0.506248 -1.344633 -1.792153 3 6 0 0.758512 0.694596 -0.970986 4 1 0 0.506223 1.344586 -1.792190 5 6 0 2.404167 0.000011 0.418616 6 8 0 1.815864 1.147924 -0.185712 7 8 0 1.815859 -1.147924 -0.185652 8 1 0 3.487555 0.000006 0.240072 9 1 0 2.200156 0.000038 1.498175 10 6 0 -1.194076 1.364531 0.078225 11 1 0 -1.088712 2.444703 -0.012335 12 6 0 -2.109657 0.703852 -0.726688 13 1 0 -2.649332 1.244347 -1.501937 14 6 0 -2.109633 -0.703903 -0.726672 15 1 0 -2.649288 -1.244433 -1.501911 16 6 0 -1.194023 -1.364527 0.078250 17 1 0 -1.088622 -2.444699 -0.012269 18 6 0 -0.792334 -0.779062 1.416708 19 1 0 0.181050 -1.183512 1.715315 20 1 0 -1.507581 -1.141864 2.167939 21 6 0 -0.792317 0.779115 1.416681 22 1 0 0.181099 1.183559 1.715189 23 1 0 -1.507486 1.141962 2.167964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100722 1.0127355 0.9486737 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.433379764875 -1.312647459171 -1.834843024217 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.433379764875 -1.312647459171 -1.834843024217 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.433379764875 -1.312647459171 -1.834843024217 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.433379764875 -1.312647459171 -1.834843024217 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.956669719851 -2.540988276119 -3.386678565638 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.956669719851 -2.540988276119 -3.386678565638 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.433380132132 1.312595989431 -1.834897826275 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 1.433380132132 1.312595989431 -1.834897826275 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 1.433380132132 1.312595989431 -1.834897826275 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.433380132132 1.312595989431 -1.834897826275 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.956623187625 2.540899145241 -3.386748485505 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.956623187625 2.540899145241 -3.386748485505 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 4.543217207724 0.000020128372 0.791069387435 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 4.543217207724 0.000020128372 0.791069387435 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 4.543217207724 0.000020128372 0.791069387435 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 4.543217207724 0.000020128372 0.791069387435 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.431485958034 2.169261478276 -0.350945026999 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 3.431485958034 2.169261478276 -0.350945026999 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 3.431485958034 2.169261478276 -0.350945026999 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.431485958034 2.169261478276 -0.350945026999 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 3.431475902468 -2.169262484456 -0.350831643431 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 22 SP 3 bf 66 - 69 3.431475902468 -2.169262484456 -0.350831643431 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 23 SP 1 bf 70 - 73 3.431475902468 -2.169262484456 -0.350831643431 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 3.431475902468 -2.169262484456 -0.350831643431 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 6.590523823378 0.000012283061 0.453670124765 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 6.590523823378 0.000012283061 0.453670124765 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 4.157692289635 0.000071204910 2.831140241727 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 4.157692289635 0.000071204910 2.831140241727 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.256476261122 2.578590182455 0.147823619336 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.256476261122 2.578590182455 0.147823619336 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.256476261122 2.578590182455 0.147823619336 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.256476261122 2.578590182455 0.147823619336 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.057366871300 4.619819411012 -0.023309979258 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.057366871300 4.619819411012 -0.023309979258 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -3.986673778253 1.330088052751 -1.373241511463 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -3.986673778253 1.330088052751 -1.373241511463 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -3.986673778253 1.330088052751 -1.373241511463 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -3.986673778253 1.330088052751 -1.373241511463 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -5.006511586132 2.351475721615 -2.838249806257 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -5.006511586132 2.351475721615 -2.838249806257 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -3.986628796983 -1.330183359455 -1.373211275845 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -3.986628796983 -1.330183359455 -1.373211275845 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -3.986628796983 -1.330183359455 -1.373211275845 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -3.986628796983 -1.330183359455 -1.373211275845 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -5.006429096121 -2.351636883400 -2.838200673377 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -5.006429096121 -2.351636883400 -2.838200673377 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 -2.256376827095 -2.578582038319 0.147870862489 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 -2.256376827095 -2.578582038319 0.147870862489 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 -2.256376827095 -2.578582038319 0.147870862489 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 -2.256376827095 -2.578582038319 0.147870862489 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -2.057198088520 -4.619811322595 -0.023185257333 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -2.057198088520 -4.619811322595 -0.023185257333 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -1.497294471728 -1.472213634121 2.677189922859 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -1.497294471728 -1.472213634121 2.677189922859 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -1.497294471728 -1.472213634121 2.677189922859 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -1.497294471728 -1.472213634121 2.677189922859 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.342134603483 -2.236513625892 3.241475374222 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.342134603483 -2.236513625892 3.241475374222 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -2.848915515007 -2.157809865500 4.096810775393 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -2.848915515007 -2.157809865500 4.096810775393 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -1.497261934461 1.472314162436 2.677138900254 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -1.497261934461 1.472314162436 2.677138900254 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -1.497261934461 1.472314162436 2.677138900254 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -1.497261934461 1.472314162436 2.677138900254 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.342227825827 2.236602301191 3.241237268729 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.342227825827 2.236602301191 3.241237268729 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.848735387268 2.157995809639 4.096858018546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.848735387268 2.157995809639 4.096858018546 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5326553234 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\meaexotsoptb3ylpMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.16D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.92D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00000 -0.00012 0.70233 -0.70208 2 2S -0.00014 0.00028 -0.00038 0.03462 -0.03559 3 2PX -0.00019 0.00018 0.00006 0.00041 -0.00036 4 2PY 0.00008 -0.00013 -0.00014 -0.00024 -0.00010 5 2PZ -0.00015 0.00014 0.00002 0.00060 -0.00067 6 3S 0.00158 -0.00161 0.00089 -0.00717 0.01899 7 3PX 0.00094 -0.00058 0.00066 0.00005 0.00024 8 3PY -0.00035 0.00054 0.00057 0.00047 0.00480 9 3PZ 0.00087 -0.00043 0.00080 -0.00080 0.00264 10 4XX -0.00010 0.00007 0.00007 -0.00639 0.00611 11 4YY -0.00015 0.00002 -0.00003 -0.00645 0.00589 12 4ZZ -0.00006 0.00002 -0.00003 -0.00635 0.00604 13 4XY 0.00003 -0.00008 0.00004 -0.00009 -0.00002 14 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 15 4YZ 0.00002 -0.00007 0.00000 0.00007 -0.00001 16 2 H 1S -0.00002 0.00012 0.00006 -0.00026 0.00012 17 2S 0.00007 0.00010 0.00039 0.00139 -0.00070 18 3 C 1S 0.00001 0.00000 -0.00012 0.70174 0.70266 19 2S 0.00021 0.00023 -0.00038 0.03459 0.03562 20 2PX 0.00023 0.00013 0.00006 0.00041 0.00036 21 2PY 0.00011 0.00011 0.00014 0.00024 -0.00010 22 2PZ 0.00018 0.00010 0.00002 0.00060 0.00067 23 3S -0.00195 -0.00114 0.00089 -0.00715 -0.01899 24 3PX -0.00106 -0.00032 0.00066 0.00005 -0.00024 25 3PY -0.00048 -0.00043 -0.00057 -0.00048 0.00480 26 3PZ -0.00095 -0.00019 0.00080 -0.00080 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0.00000 0.09074 180 4XX -0.00022 0.00000 0.00000 0.00000 0.00114 181 4YY -0.00323 0.00000 0.00000 0.00000 -0.00011 182 4ZZ -0.00010 0.00000 0.00000 0.00000 -0.00006 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03034 0.05115 0.00787 0.00548 0.00438 187 2S -0.00478 0.04891 0.00646 0.00407 0.00431 188 23 H 1S 0.03402 0.02646 0.00710 0.02917 0.00062 189 2S 0.01332 0.02782 0.00656 0.02844 0.00050 181 182 183 184 185 181 4YY 0.00121 182 4ZZ -0.00011 0.00105 183 4XY 0.00000 0.00000 0.00096 184 4XZ 0.00000 0.00000 0.00000 0.00130 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 186 22 H 1S -0.00079 -0.00093 0.00195 0.00104 0.00021 187 2S -0.00101 -0.00230 0.00042 0.00029 0.00003 188 23 H 1S -0.00087 0.00099 0.00087 0.00338 0.00098 189 2S -0.00155 0.00172 0.00021 0.00078 0.00021 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.11187 0.16629 188 23 H 1S -0.00052 -0.00841 0.21529 189 2S -0.00817 -0.02546 0.11394 0.15893 Gross orbital populations: 1 1 1 C 1S 1.99219 2 2S 0.70394 3 2PX 0.59317 4 2PY 0.75709 5 2PZ 0.65429 6 3S 0.49498 7 3PX 0.25387 8 3PY 0.17399 9 3PZ 0.26761 10 4XX -0.00743 11 4YY 0.00527 12 4ZZ -0.00003 13 4XY 0.01112 14 4XZ 0.01091 15 4YZ 0.01425 16 2 H 1S 0.52970 17 2S 0.30213 18 3 C 1S 1.99219 19 2S 0.70394 20 2PX 0.59317 21 2PY 0.75709 22 2PZ 0.65430 23 3S 0.49498 24 3PX 0.25387 25 3PY 0.17399 26 3PZ 0.26762 27 4XX -0.00743 28 4YY 0.00527 29 4ZZ -0.00003 30 4XY 0.01112 31 4XZ 0.01091 32 4YZ 0.01425 33 4 H 1S 0.52970 34 2S 0.30213 35 5 C 1S 1.99193 36 2S 0.70992 37 2PX 0.73000 38 2PY 0.53059 39 2PZ 0.72494 40 3S 0.45533 41 3PX 0.24763 42 3PY 0.09849 43 3PZ 0.23702 44 4XX 0.01406 45 4YY 0.00335 46 4ZZ 0.01373 47 4XY 0.01769 48 4XZ 0.00681 49 4YZ 0.01936 50 6 O 1S 1.99234 51 2S 0.89932 52 2PX 0.93696 53 2PY 0.96357 54 2PZ 1.01236 55 3S 1.00625 56 3PX 0.52121 57 3PY 0.55960 58 3PZ 0.56879 59 4XX 0.00128 60 4YY -0.00122 61 4ZZ -0.00484 62 4XY 0.00766 63 4XZ 0.00371 64 4YZ 0.00696 65 7 O 1S 1.99234 66 2S 0.89932 67 2PX 0.93697 68 2PY 0.96356 69 2PZ 1.01237 70 3S 1.00625 71 3PX 0.52121 72 3PY 0.55960 73 3PZ 0.56880 74 4XX 0.00128 75 4YY -0.00122 76 4ZZ -0.00484 77 4XY 0.00766 78 4XZ 0.00371 79 4YZ 0.00696 80 8 H 1S 0.54013 81 2S 0.30934 82 9 H 1S 0.54161 83 2S 0.31783 84 10 C 1S 1.99262 85 2S 0.70383 86 2PX 0.61235 87 2PY 0.72535 88 2PZ 0.68244 89 3S 0.59619 90 3PX 0.32768 91 3PY 0.24310 92 3PZ 0.25795 93 4XX -0.01515 94 4YY 0.01157 95 4ZZ -0.00535 96 4XY 0.00395 97 4XZ 0.00662 98 4YZ 0.00631 99 11 H 1S 0.53359 100 2S 0.34361 101 12 C 1S 1.99191 102 2S 0.70501 103 2PX 0.64895 104 2PY 0.74795 105 2PZ 0.68315 106 3S 0.50002 107 3PX 0.32197 108 3PY 0.20203 109 3PZ 0.30109 110 4XX -0.01176 111 4YY 0.00155 112 4ZZ -0.00528 113 4XY 0.00869 114 4XZ 0.00540 115 4YZ 0.00997 116 13 H 1S 0.53307 117 2S 0.35110 118 14 C 1S 1.99191 119 2S 0.70501 120 2PX 0.64895 121 2PY 0.74795 122 2PZ 0.68315 123 3S 0.50002 124 3PX 0.32197 125 3PY 0.20203 126 3PZ 0.30109 127 4XX -0.01176 128 4YY 0.00155 129 4ZZ -0.00528 130 4XY 0.00869 131 4XZ 0.00540 132 4YZ 0.00997 133 15 H 1S 0.53307 134 2S 0.35110 135 16 C 1S 1.99262 136 2S 0.70383 137 2PX 0.61236 138 2PY 0.72535 139 2PZ 0.68244 140 3S 0.59619 141 3PX 0.32767 142 3PY 0.24311 143 3PZ 0.25795 144 4XX -0.01515 145 4YY 0.01157 146 4ZZ -0.00535 147 4XY 0.00395 148 4XZ 0.00662 149 4YZ 0.00631 150 17 H 1S 0.53359 151 2S 0.34361 152 18 C 1S 1.99220 153 2S 0.68132 154 2PX 0.72499 155 2PY 0.68460 156 2PZ 0.69614 157 3S 0.58934 158 3PX 0.33283 159 3PY 0.27010 160 3PZ 0.28727 161 4XX 0.00505 162 4YY -0.00217 163 4ZZ -0.00062 164 4XY 0.00716 165 4XZ 0.00969 166 4YZ 0.00762 167 19 H 1S 0.53199 168 2S 0.32147 169 20 H 1S 0.52953 170 2S 0.32409 171 21 C 1S 1.99220 172 2S 0.68132 173 2PX 0.72499 174 2PY 0.68460 175 2PZ 0.69614 176 3S 0.58934 177 3PX 0.33284 178 3PY 0.27010 179 3PZ 0.28727 180 4XX 0.00505 181 4YY -0.00217 182 4ZZ -0.00062 183 4XY 0.00716 184 4XZ 0.00968 185 4YZ 0.00762 186 22 H 1S 0.53199 187 2S 0.32147 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923719 0.381030 0.490227 -0.042178 -0.058176 -0.039176 2 H 0.381030 0.540700 -0.042179 -0.000191 0.005649 0.002500 3 C 0.490227 -0.042179 4.923714 0.381029 -0.058175 0.230648 4 H -0.042178 -0.000191 0.381029 0.540697 0.005649 -0.036733 5 C -0.058176 0.005649 -0.058175 0.005649 4.669057 0.255654 6 O -0.039176 0.002500 0.230648 -0.036733 0.255654 8.190563 7 O 0.230645 -0.036733 -0.039175 0.002500 0.255655 -0.042485 8 H 0.003982 0.000081 0.003982 0.000081 0.366220 -0.035475 9 H 0.004887 -0.000394 0.004887 -0.000394 0.360626 -0.050937 10 C -0.006324 0.001041 0.109651 -0.018625 0.000261 -0.010796 11 H 0.001099 -0.000034 -0.008901 -0.000380 -0.000038 0.000523 12 C -0.022833 0.002106 -0.016892 -0.004214 -0.000126 0.000580 13 H -0.000074 0.000020 0.000631 0.000298 0.000000 -0.000014 14 C -0.016897 -0.004214 -0.022835 0.002106 -0.000126 0.000474 15 H 0.000631 0.000298 -0.000074 0.000020 0.000000 0.000001 16 C 0.109657 -0.018628 -0.006324 0.001041 0.000261 -0.000388 17 H -0.008902 -0.000380 0.001100 -0.000034 -0.000038 -0.000011 18 C -0.004121 0.000461 -0.014421 0.000286 -0.000447 0.000320 19 H -0.010507 0.000522 0.000553 -0.000050 -0.000292 0.000124 20 H 0.002064 -0.000059 0.000341 0.000003 -0.000014 -0.000028 21 C -0.014420 0.000286 -0.004118 0.000461 -0.000447 -0.004499 22 H 0.000553 -0.000050 -0.010510 0.000522 -0.000292 0.013082 23 H 0.000341 0.000003 0.002064 -0.000059 -0.000014 0.000029 7 8 9 10 11 12 1 C 0.230645 0.003982 0.004887 -0.006324 0.001099 -0.022833 2 H -0.036733 0.000081 -0.000394 0.001041 -0.000034 0.002106 3 C -0.039175 0.003982 0.004887 0.109651 -0.008901 -0.016892 4 H 0.002500 0.000081 -0.000394 -0.018625 -0.000380 -0.004214 5 C 0.255655 0.366220 0.360626 0.000261 -0.000038 -0.000126 6 O -0.042485 -0.035475 -0.050937 -0.010796 0.000523 0.000580 7 O 8.190568 -0.035476 -0.050938 -0.000388 -0.000011 0.000474 8 H -0.035476 0.618322 -0.072755 -0.000074 0.000000 0.000006 9 H -0.050938 -0.072755 0.665517 0.000714 0.000009 -0.000062 10 C -0.000388 -0.000074 0.000714 4.999261 0.361913 0.553427 11 H -0.000011 0.000000 0.000009 0.361913 0.613634 -0.042416 12 C 0.000474 0.000006 -0.000062 0.553427 -0.042416 4.906220 13 H 0.000001 0.000000 0.000000 -0.052127 -0.007995 0.367130 14 C 0.000580 0.000006 -0.000062 -0.043944 0.007379 0.509925 15 H -0.000014 0.000000 0.000000 0.006077 -0.000145 -0.051751 16 C -0.010797 -0.000074 0.000714 -0.022711 0.000137 -0.043943 17 H 0.000523 0.000000 0.000009 0.000137 -0.000004 0.007379 18 C -0.004497 0.000065 0.000522 -0.033024 0.005215 -0.031230 19 H 0.013079 0.000259 -0.001803 0.001389 -0.000156 0.001074 20 H 0.000029 -0.000002 0.000088 0.002384 -0.000112 0.001688 21 C 0.000320 0.000065 0.000523 0.374478 -0.051200 -0.023519 22 H 0.000124 0.000259 -0.001804 -0.033817 -0.000666 0.003493 23 H -0.000028 -0.000002 0.000088 -0.039433 -0.000657 -0.005862 13 14 15 16 17 18 1 C -0.000074 -0.016897 0.000631 0.109657 -0.008902 -0.004121 2 H 0.000020 -0.004214 0.000298 -0.018628 -0.000380 0.000461 3 C 0.000631 -0.022835 -0.000074 -0.006324 0.001100 -0.014421 4 H 0.000298 0.002106 0.000020 0.001041 -0.000034 0.000286 5 C 0.000000 -0.000126 0.000000 0.000261 -0.000038 -0.000447 6 O -0.000014 0.000474 0.000001 -0.000388 -0.000011 0.000320 7 O 0.000001 0.000580 -0.000014 -0.010797 0.000523 -0.004497 8 H 0.000000 0.000006 0.000000 -0.000074 0.000000 0.000065 9 H 0.000000 -0.000062 0.000000 0.000714 0.000009 0.000522 10 C -0.052127 -0.043944 0.006077 -0.022711 0.000137 -0.033024 11 H -0.007995 0.007379 -0.000145 0.000137 -0.000004 0.005215 12 C 0.367130 0.509925 -0.051751 -0.043943 0.007379 -0.031230 13 H 0.624220 -0.051751 -0.007408 0.006077 -0.000145 -0.000156 14 C -0.051751 4.906239 0.367131 0.553418 -0.042416 -0.023518 15 H -0.007408 0.367131 0.624220 -0.052128 -0.007995 0.005698 16 C 0.006077 0.553418 -0.052128 4.999271 0.361914 0.374476 17 H -0.000145 -0.042416 -0.007995 0.361914 0.613633 -0.051200 18 C -0.000156 -0.023518 0.005698 0.374476 -0.051200 5.060583 19 H 0.000017 0.003493 -0.000199 -0.033815 -0.000666 0.352748 20 H -0.000001 -0.005864 -0.000050 -0.039436 -0.000656 0.375820 21 C 0.005698 -0.031231 -0.000156 -0.033023 0.005215 0.333678 22 H -0.000199 0.001074 0.000017 0.001388 -0.000156 -0.027674 23 H -0.000050 0.001688 -0.000001 0.002384 -0.000112 -0.034061 19 20 21 22 23 1 C -0.010507 0.002064 -0.014420 0.000553 0.000341 2 H 0.000522 -0.000059 0.000286 -0.000050 0.000003 3 C 0.000553 0.000341 -0.004118 -0.010510 0.002064 4 H -0.000050 0.000003 0.000461 0.000522 -0.000059 5 C -0.000292 -0.000014 -0.000447 -0.000292 -0.000014 6 O 0.000124 -0.000028 -0.004499 0.013082 0.000029 7 O 0.013079 0.000029 0.000320 0.000124 -0.000028 8 H 0.000259 -0.000002 0.000065 0.000259 -0.000002 9 H -0.001803 0.000088 0.000523 -0.001804 0.000088 10 C 0.001389 0.002384 0.374478 -0.033817 -0.039433 11 H -0.000156 -0.000112 -0.051200 -0.000666 -0.000657 12 C 0.001074 0.001688 -0.023519 0.003493 -0.005862 13 H 0.000017 -0.000001 0.005698 -0.000199 -0.000050 14 C 0.003493 -0.005864 -0.031231 0.001074 0.001688 15 H -0.000199 -0.000050 -0.000156 0.000017 -0.000001 16 C -0.033815 -0.039436 -0.033023 0.001388 0.002384 17 H -0.000666 -0.000656 0.005215 -0.000156 -0.000112 18 C 0.352748 0.375820 0.333678 -0.027674 -0.034061 19 H 0.605940 -0.042568 -0.027675 -0.012411 0.004405 20 H -0.042568 0.602095 -0.034060 0.004405 -0.012447 21 C -0.027675 -0.034060 5.060585 0.352745 0.375820 22 H -0.012411 0.004405 0.352745 0.605945 -0.042570 23 H 0.004405 -0.012447 0.375820 -0.042570 0.602096 Mulliken charges: 1 1 C 0.074772 2 H 0.168163 3 C 0.074776 4 H 0.168164 5 C 0.199154 6 O -0.473956 7 O -0.473958 8 H 0.150527 9 H 0.140561 10 C -0.149470 11 H 0.122803 12 C -0.110653 13 H 0.115827 14 C -0.110654 15 H 0.115826 16 C -0.149472 17 H 0.122805 18 C -0.285522 19 H 0.146538 20 H 0.146378 21 C -0.285527 22 H 0.146541 23 H 0.146377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242935 3 C 0.242939 5 C 0.490243 6 O -0.473956 7 O -0.473958 10 C -0.026666 12 C 0.005173 14 C 0.005172 16 C -0.026667 18 C 0.007394 21 C 0.007391 APT charges: 1 1 C 0.345729 2 H 0.008165 3 C 0.345744 4 H 0.008166 5 C 0.788459 6 O -0.678508 7 O -0.678489 8 H -0.078370 9 H -0.070692 10 C 0.123504 11 H -0.027092 12 C -0.099175 13 H 0.001911 14 C -0.099203 15 H 0.001911 16 C 0.123523 17 H -0.027090 18 C 0.068941 19 H -0.021294 20 H -0.041894 21 C 0.068940 22 H -0.021292 23 H -0.041894 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353894 3 C 0.353910 5 C 0.639396 6 O -0.678508 7 O -0.678489 10 C 0.096413 12 C -0.097264 14 C -0.097291 16 C 0.096433 18 C 0.005753 21 C 0.005754 Electronic spatial extent (au): = 1462.8842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2574 ZZ= -61.0979 XY= 0.0000 XZ= 2.5920 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5920 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3334 YYY= -0.0002 ZZZ= -4.5892 XYY= -4.5858 XXY= 0.0002 XXZ= 2.3227 XZZ= 4.2930 YZZ= 0.0001 YYZ= -4.6296 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3610 YYYY= -454.0212 ZZZZ= -400.8058 XXXY= 0.0001 XXXZ= 25.2431 YYYX= -0.0004 YYYZ= 0.0001 ZZZX= -1.4207 ZZZY= -0.0003 XXYY= -270.3085 XXZZ= -230.4608 YYZZ= -137.0168 XXYZ= 0.0003 YYXZ= 2.4750 ZZXY= -0.0003 N-N= 6.505326553234D+02 E-N=-2.466033867822D+03 KE= 4.958567268408D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026209 2 O -19.176831 29.026294 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186434 15.890010 7 O -10.186413 15.884504 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107170 2.296511 13 O -1.013196 2.785728 14 O -0.829083 1.400529 15 O -0.765910 1.721691 16 O -0.733695 1.473751 17 O -0.728676 1.513930 18 O -0.643758 1.895231 19 O -0.614530 1.756570 20 O -0.603988 1.457179 21 O -0.584675 1.408521 22 O -0.532373 1.336098 23 O -0.511536 1.178835 24 O -0.494177 0.996015 25 O -0.470195 1.352495 26 O -0.446714 1.573905 27 O -0.443552 1.142785 28 O -0.441051 1.573974 29 O -0.405579 1.357444 30 O -0.397902 1.212978 31 O -0.389633 1.719191 32 O -0.384146 1.292271 33 O -0.373286 1.574917 34 O -0.355257 2.366912 35 O -0.348815 1.413641 36 O -0.328581 1.796852 37 O -0.319423 1.470107 38 O -0.317078 1.391306 39 O -0.286259 1.368463 40 O -0.198004 1.279519 41 O -0.185596 1.798746 42 V -0.006986 1.479527 43 V 0.010187 1.673708 44 V 0.083784 0.940030 45 V 0.112324 0.984451 46 V 0.119131 1.770395 47 V 0.122473 1.842697 48 V 0.123160 1.000007 49 V 0.135170 1.073440 50 V 0.144245 1.535422 51 V 0.145258 1.041204 52 V 0.163940 1.653323 53 V 0.171443 1.388437 54 V 0.177647 1.367760 55 V 0.192699 1.270980 56 V 0.197769 2.353252 57 V 0.203002 1.219672 58 V 0.228869 1.314631 59 V 0.236120 1.143556 60 V 0.242718 1.412510 61 V 0.249117 1.439815 62 V 0.304390 1.683470 63 V 0.313627 1.479593 64 V 0.326618 1.752219 65 V 0.370135 2.525706 66 V 0.432161 1.929594 67 V 0.473979 1.814286 68 V 0.477974 1.842653 69 V 0.491398 1.616001 70 V 0.508302 2.036335 71 V 0.523168 2.095562 72 V 0.546530 2.522657 73 V 0.547873 1.755778 74 V 0.548669 2.108152 75 V 0.568904 2.371508 76 V 0.579347 2.171884 77 V 0.607436 2.323846 78 V 0.613355 1.950979 79 V 0.618228 1.942451 80 V 0.636306 2.358888 81 V 0.663090 2.521673 82 V 0.678634 2.532032 83 V 0.712831 2.399494 84 V 0.722927 2.418494 85 V 0.740943 2.512538 86 V 0.751900 2.579602 87 V 0.775360 2.174409 88 V 0.795752 2.393725 89 V 0.798774 2.614823 90 V 0.810696 2.533180 91 V 0.828476 2.500806 92 V 0.842089 2.285704 93 V 0.854433 2.766059 94 V 0.864506 2.706420 95 V 0.880608 2.597122 96 V 0.884453 2.489097 97 V 0.885198 2.710961 98 V 0.887090 2.868361 99 V 0.898055 2.577258 100 V 0.913839 2.700583 101 V 0.937169 2.656016 102 V 0.940299 2.589385 103 V 0.951231 2.714961 104 V 1.007936 2.256279 105 V 1.014394 2.336101 106 V 1.022961 2.836237 107 V 1.027238 2.465141 108 V 1.092084 3.076103 109 V 1.099201 2.654242 110 V 1.114147 2.823441 111 V 1.149210 2.615995 112 V 1.151853 2.999964 113 V 1.189445 2.470870 114 V 1.204049 2.548119 115 V 1.251270 2.394747 116 V 1.264398 2.522635 117 V 1.367270 2.620174 118 V 1.370441 2.851779 119 V 1.398334 2.557568 120 V 1.427079 2.655344 121 V 1.432160 2.569733 122 V 1.438590 2.643687 123 V 1.475740 2.604531 124 V 1.492043 2.727384 125 V 1.526425 2.731796 126 V 1.585281 2.729114 127 V 1.639983 2.848153 128 V 1.661085 2.867818 129 V 1.720438 2.847516 130 V 1.723417 2.956254 131 V 1.758456 2.890048 132 V 1.770893 3.084046 133 V 1.794192 3.089685 134 V 1.860013 3.080351 135 V 1.877775 3.223074 136 V 1.885340 3.369063 137 V 1.908418 3.243895 138 V 1.935610 3.247700 139 V 1.958246 3.419516 140 V 1.976516 3.549590 141 V 1.978374 3.699042 142 V 1.981020 3.551947 143 V 2.000540 3.502517 144 V 2.019371 3.666314 145 V 2.041581 3.521365 146 V 2.088895 3.490921 147 V 2.120234 3.689743 148 V 2.140819 3.517846 149 V 2.160227 3.640702 150 V 2.230106 3.505944 151 V 2.254876 3.549623 152 V 2.262029 3.557643 153 V 2.279881 3.600169 154 V 2.291941 3.680051 155 V 2.309598 3.817644 156 V 2.318543 3.601890 157 V 2.371181 3.779165 158 V 2.401511 3.844978 159 V 2.434365 3.875126 160 V 2.448093 3.771409 161 V 2.451439 3.854167 162 V 2.484078 3.927511 163 V 2.522270 3.909305 164 V 2.545385 4.007288 165 V 2.598902 4.362550 166 V 2.627405 4.427868 167 V 2.645179 4.262196 168 V 2.675689 4.223216 169 V 2.692960 4.304455 170 V 2.694418 4.369072 171 V 2.736156 4.291620 172 V 2.765937 4.303072 173 V 2.803888 4.577624 174 V 2.866864 4.485896 175 V 2.879939 4.651900 176 V 2.944567 4.768118 177 V 3.105771 4.916572 178 V 3.131194 4.838745 179 V 4.006240 10.862524 180 V 4.105767 10.794571 181 V 4.127665 10.147708 182 V 4.252017 10.394698 183 V 4.268091 10.250126 184 V 4.362062 10.479351 185 V 4.370176 10.258835 186 V 4.448571 10.340541 187 V 4.489348 10.367744 188 V 4.649655 10.705342 189 V 4.874515 11.552583 Total kinetic energy from orbitals= 4.958567268408D+02 Exact polarizability: 121.188 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.010 0.001 180.117 8.213 0.000 127.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8137 -6.6096 -0.0013 -0.0011 -0.0006 1.2624 Low frequencies --- 12.4742 98.5169 123.2244 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6107340 5.1134127 9.0150077 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8136 98.5121 123.2209 Red. masses -- 6.9480 4.2689 2.4720 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.1000 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.10 -0.20 -0.05 0.06 -0.06 0.00 0.00 0.02 2 1 -0.23 -0.15 0.19 -0.07 0.18 -0.15 0.04 0.00 0.01 3 6 0.28 -0.10 -0.20 0.05 0.06 0.06 0.00 0.00 0.02 4 1 -0.23 0.15 0.19 0.07 0.18 0.15 0.04 0.00 0.01 5 6 0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 -0.15 6 8 0.03 0.02 0.03 0.03 -0.08 0.15 -0.09 0.01 0.13 7 8 0.03 -0.02 0.03 -0.03 -0.08 -0.15 -0.09 -0.01 0.13 8 1 0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 -0.63 9 1 0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 -0.06 10 6 -0.33 0.08 0.14 -0.19 0.06 -0.01 -0.01 0.00 -0.03 11 1 -0.16 0.06 0.05 -0.31 0.06 -0.07 -0.02 0.00 -0.03 12 6 -0.01 0.06 0.03 -0.08 -0.09 -0.02 -0.02 0.00 -0.02 13 1 0.16 -0.01 -0.14 -0.14 -0.17 -0.03 -0.03 0.00 -0.01 14 6 -0.01 -0.06 0.03 0.08 -0.09 0.02 -0.02 0.00 -0.02 15 1 0.16 0.01 -0.14 0.14 -0.17 0.03 -0.03 0.00 -0.01 16 6 -0.33 -0.08 0.14 0.19 0.06 0.01 -0.01 0.00 -0.03 17 1 -0.16 -0.06 0.05 0.31 0.06 0.07 -0.02 0.00 -0.03 18 6 0.00 0.00 -0.02 0.07 0.15 0.02 0.03 0.00 -0.04 19 1 0.03 -0.01 -0.14 0.09 0.24 0.08 0.04 0.01 -0.08 20 1 0.11 0.02 0.10 0.07 0.10 -0.02 0.06 -0.01 -0.02 21 6 0.00 0.00 -0.02 -0.07 0.15 -0.02 0.03 0.00 -0.04 22 1 0.03 0.01 -0.14 -0.09 0.24 -0.08 0.04 -0.01 -0.08 23 1 0.11 -0.02 0.10 -0.07 0.10 0.02 0.06 0.01 -0.02 4 5 6 A A A Frequencies -- 135.1328 173.0459 200.0778 Red. masses -- 4.5136 4.0377 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4446 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 -0.09 0.02 0.00 -0.09 0.01 0.02 0.00 2 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 3 6 -0.06 0.07 0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 4 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 0.03 0.01 5 6 0.00 -0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 6 8 -0.08 0.02 0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 7 8 0.08 0.02 -0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 8 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 9 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 10 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 11 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 12 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 13 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 14 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 15 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 16 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 17 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 18 6 0.03 0.01 0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 19 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 20 1 0.20 0.04 0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 21 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 22 1 -0.10 0.05 0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 23 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 7 8 9 A A A Frequencies -- 244.2501 278.3649 369.6534 Red. masses -- 6.9582 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2556 0.6298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.25 0.00 0.05 -0.01 0.12 -0.12 0.00 0.16 2 1 -0.22 0.31 -0.01 0.08 0.03 0.07 -0.18 0.01 0.17 3 6 0.12 0.25 0.00 0.05 0.01 0.12 -0.12 0.00 0.16 4 1 0.22 0.31 0.01 0.08 -0.03 0.07 -0.18 -0.01 0.17 5 6 0.00 -0.05 0.00 0.13 0.00 0.05 0.00 0.00 0.01 6 8 0.31 0.06 -0.10 0.17 -0.01 -0.01 0.03 -0.01 -0.03 7 8 -0.31 0.06 0.10 0.17 0.01 -0.01 0.03 0.01 -0.03 8 1 0.00 -0.35 0.00 0.14 0.00 0.13 0.01 0.00 0.07 9 1 0.00 0.08 0.00 0.04 0.00 0.04 -0.05 0.00 0.00 10 6 0.06 -0.10 -0.08 -0.05 -0.01 -0.10 -0.12 0.01 0.04 11 1 0.00 -0.09 -0.06 -0.08 -0.01 -0.12 -0.20 0.03 0.08 12 6 0.02 -0.12 -0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 13 1 0.02 -0.14 -0.05 -0.46 0.00 0.23 0.15 0.02 -0.18 14 6 -0.02 -0.12 0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 15 1 -0.02 -0.14 0.05 -0.46 0.00 0.23 0.15 -0.02 -0.18 16 6 -0.06 -0.10 0.08 -0.05 0.01 -0.10 -0.12 -0.01 0.04 17 1 0.00 -0.09 0.06 -0.08 0.01 -0.12 -0.20 -0.03 0.08 18 6 -0.04 -0.08 0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 19 1 -0.05 -0.10 0.06 0.01 0.00 -0.14 0.19 -0.01 -0.28 20 1 -0.05 0.00 0.07 0.02 0.01 -0.09 0.32 0.00 0.15 21 6 0.04 -0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 22 1 0.05 -0.10 -0.06 0.01 0.00 -0.14 0.19 0.01 -0.28 23 1 0.05 0.00 -0.07 0.02 -0.01 -0.09 0.32 0.00 0.15 10 11 12 A A A Frequencies -- 507.8319 539.4772 592.9179 Red. masses -- 4.7172 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5677 0.8390 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 2 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 0.24 0.04 -0.23 3 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 4 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 -0.24 0.04 0.23 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 0.05 -0.03 -0.06 7 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 -0.05 -0.03 0.06 8 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 10 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 -0.10 0.04 -0.01 11 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 0.05 0.02 0.02 12 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 0.04 0.06 -0.16 13 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 0.18 -0.04 -0.33 14 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.06 0.16 15 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 -0.18 -0.04 0.33 16 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 0.10 0.03 0.01 17 1 0.03 -0.03 0.06 0.01 -0.05 0.10 -0.05 0.02 -0.02 18 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 0.01 -0.06 0.04 19 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 -0.05 -0.08 0.25 20 1 0.10 0.10 0.06 -0.09 0.09 -0.25 -0.17 -0.03 -0.11 21 6 0.02 0.11 0.05 0.03 0.15 0.16 -0.01 -0.06 -0.04 22 1 -0.02 0.10 0.17 0.08 0.09 0.12 0.05 -0.08 -0.25 23 1 -0.10 0.10 -0.06 0.09 0.09 0.25 0.17 -0.03 0.11 13 14 15 A A A Frequencies -- 595.6400 707.3919 745.7572 Red. masses -- 5.4318 1.2350 5.6447 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8944 31.6003 1.8726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.07 0.01 0.02 0.03 0.09 -0.02 0.09 2 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 -0.14 0.22 -0.04 3 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 0.09 0.02 0.09 4 1 -0.20 0.00 0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 5 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 6 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 7 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 8 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 9 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 10 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 11 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 12 6 0.14 0.03 0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 13 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 14 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 15 1 0.03 0.21 0.08 0.31 0.03 -0.24 -0.27 -0.07 0.22 16 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 17 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 18 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 0.02 0.01 0.00 19 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 -0.03 -0.04 0.07 20 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 21 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 22 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 23 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 16 17 18 A A A Frequencies -- 782.8920 811.9926 834.9166 Red. masses -- 1.2027 1.8121 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7267 0.0033 19.2707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 2 1 0.36 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 3 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 4 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 5 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 6 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 7 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 8 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 9 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 10 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 11 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 12 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 13 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 14 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 15 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 16 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 17 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 18 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 19 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 20 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 21 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 22 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 23 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 19 20 21 A A A Frequencies -- 840.1777 855.6442 875.8245 Red. masses -- 2.2463 1.4311 3.2619 Frc consts -- 0.9342 0.6173 1.4742 IR Inten -- 0.0201 0.2015 20.3583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 2 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 3 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 4 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 5 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 6 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 7 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 8 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 10 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 11 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 12 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 13 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 14 6 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 15 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 16 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 17 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 18 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 19 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 20 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 21 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 22 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 23 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8027 948.6893 961.8722 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6106 48.4154 1.5865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 2 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 3 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 4 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 5 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 6 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 7 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 8 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 10 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 11 1 0.05 0.11 -0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 12 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 13 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 14 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 15 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 16 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 17 1 -0.05 0.11 0.25 0.06 -0.02 -0.08 0.50 0.07 -0.15 18 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 19 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 20 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 21 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 22 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 23 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 25 26 27 A A A Frequencies -- 962.4950 1007.0740 1012.0950 Red. masses -- 1.7863 5.4126 1.7601 Frc consts -- 0.9750 3.2343 1.0622 IR Inten -- 12.9741 19.6636 7.3891 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 2 1 0.07 -0.04 -0.01 0.15 0.24 0.08 0.08 0.01 -0.05 3 6 -0.01 -0.01 0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 4 1 -0.07 -0.04 0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 5 6 0.00 -0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 6 8 0.00 0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 7 8 0.00 0.02 0.00 -0.05 0.17 -0.02 0.01 0.01 0.00 8 1 0.00 -0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 9 1 0.00 -0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 10 6 0.01 0.10 -0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 11 1 -0.13 0.11 -0.01 -0.23 0.00 0.02 -0.49 0.00 0.33 12 6 -0.03 -0.04 0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 13 1 0.51 -0.13 -0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 14 6 0.03 -0.04 -0.12 0.00 0.01 0.03 0.08 0.06 0.05 15 1 -0.51 -0.13 0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 16 6 -0.01 0.10 0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 17 1 0.13 0.11 0.01 -0.23 0.00 0.02 0.49 0.00 -0.33 18 6 -0.02 -0.04 0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 19 1 0.02 -0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 20 1 0.06 -0.08 0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 21 6 0.02 -0.04 -0.06 -0.01 0.02 0.01 0.02 0.03 0.08 22 1 -0.02 -0.06 0.09 0.02 -0.04 0.00 0.04 0.01 0.05 23 1 -0.06 -0.08 -0.12 0.04 0.12 0.00 0.01 0.05 0.06 28 29 30 A A A Frequencies -- 1022.2375 1053.6311 1071.1452 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1891 5.9469 96.9548 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 0.04 0.11 0.03 2 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 -0.29 0.50 -0.16 3 6 0.01 0.02 0.00 0.03 -0.01 0.03 0.04 -0.11 0.03 4 1 -0.01 0.13 0.09 0.06 0.00 0.03 -0.29 -0.50 -0.16 5 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 0.13 6 8 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.08 0.00 -0.06 7 8 0.01 0.00 0.01 0.02 0.01 0.01 -0.08 0.00 -0.06 8 1 -0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 0.11 9 1 -0.01 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 0.11 10 6 0.05 0.13 -0.02 0.07 0.04 -0.05 0.03 0.00 -0.04 11 1 0.15 0.17 0.33 -0.13 0.07 0.06 -0.14 0.03 0.08 12 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 -0.01 0.03 0.00 13 1 0.03 0.07 -0.21 0.00 -0.01 0.08 0.05 0.08 -0.01 14 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 -0.01 -0.03 0.00 15 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 0.05 -0.08 -0.01 16 6 0.05 -0.13 -0.02 -0.07 0.04 0.05 0.03 0.00 -0.04 17 1 0.15 -0.17 0.33 0.13 0.07 -0.06 -0.14 -0.03 0.08 18 6 0.03 0.15 0.06 0.17 -0.01 -0.01 0.01 0.01 0.02 19 1 0.05 0.32 0.23 -0.02 -0.13 0.44 0.03 0.10 0.06 20 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 -0.12 -0.05 21 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 0.01 -0.01 0.02 22 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 0.03 -0.10 0.06 23 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 0.12 -0.05 31 32 33 A A A Frequencies -- 1095.3086 1111.4550 1158.1912 Red. masses -- 3.1551 1.7231 1.4830 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6401 0.6255 6.9892 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 2 1 0.58 0.12 -0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 3 6 -0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 0.01 4 1 -0.58 0.12 0.04 0.03 0.03 0.00 0.02 0.01 0.01 5 6 0.00 0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 6 8 0.10 -0.04 0.10 0.01 0.00 0.00 0.02 0.01 -0.05 7 8 -0.10 -0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 8 1 0.00 -0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 9 1 0.00 -0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 10 6 0.02 0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 11 1 -0.04 0.03 0.01 0.10 0.03 0.31 0.02 0.00 0.02 12 6 0.02 -0.01 0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 13 1 -0.01 -0.01 0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 14 6 -0.02 -0.01 -0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 15 1 0.01 -0.01 -0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 16 6 -0.02 0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 17 1 0.04 0.03 -0.01 0.10 -0.03 0.31 0.02 0.00 0.02 18 6 0.04 0.00 -0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 19 1 -0.01 -0.05 0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 20 1 -0.05 0.01 -0.08 -0.03 -0.24 -0.11 0.01 0.03 0.02 21 6 -0.04 0.00 0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 22 1 0.01 -0.05 -0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 23 1 0.05 0.01 0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 34 35 36 A A A Frequencies -- 1184.5458 1184.7848 1206.1987 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0061 0.0017 208.2641 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 2 1 0.00 -0.03 0.05 0.00 0.00 -0.01 0.31 -0.31 0.18 3 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 4 1 0.00 0.03 0.05 0.00 0.00 0.01 0.31 0.31 0.18 5 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 6 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 7 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 8 1 0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 0.09 9 1 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 0.03 10 6 0.02 0.00 0.01 0.04 0.04 0.05 0.01 0.01 0.00 11 1 0.18 0.02 0.37 0.29 0.05 0.46 -0.10 0.00 -0.18 12 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.01 0.00 13 1 -0.17 -0.38 -0.15 -0.16 -0.36 -0.15 0.10 0.23 0.09 14 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 -0.01 0.00 15 1 -0.17 0.38 -0.15 0.16 -0.36 0.15 0.10 -0.23 0.09 16 6 0.02 0.00 0.01 -0.04 0.04 -0.05 0.01 -0.01 0.00 17 1 0.18 -0.02 0.37 -0.29 0.05 -0.46 -0.10 0.00 -0.18 18 6 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 19 1 -0.06 -0.28 -0.19 0.01 0.06 0.04 -0.02 -0.01 -0.02 20 1 0.02 0.03 0.05 0.01 0.10 0.05 0.07 0.27 0.20 21 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 22 1 -0.06 0.28 -0.19 -0.01 0.06 -0.04 -0.02 0.01 -0.02 23 1 0.02 -0.03 0.05 -0.01 0.10 -0.05 0.07 -0.27 0.20 37 38 39 A A A Frequencies -- 1208.1122 1236.3021 1298.8959 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.3028 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 2 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 3 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 4 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 5 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 6 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 7 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 8 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 10 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 11 1 0.01 0.00 0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 13 1 0.00 -0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 15 1 0.00 -0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 16 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 17 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 18 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 19 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 20 1 0.00 0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 21 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 22 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 23 1 0.00 0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 40 41 42 A A A Frequencies -- 1307.2812 1318.7117 1371.3561 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0250 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 2 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 3 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 4 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 9 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 10 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 11 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 12 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 13 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 14 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 15 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 16 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 17 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 18 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 19 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 20 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 21 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 22 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 23 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 43 44 45 A A A Frequencies -- 1403.4395 1453.8231 1464.5528 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7745 81.0569 4.2217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 2 1 -0.01 0.00 0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 3 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 4 1 0.01 0.00 -0.01 0.39 0.15 0.17 0.10 0.14 0.05 5 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 6 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 7 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 8 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 9 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 10 6 0.04 -0.04 0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 11 1 -0.21 -0.05 -0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 12 6 0.01 0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 13 1 -0.20 -0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 14 6 -0.01 0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 15 1 0.20 -0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 16 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 17 1 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 18 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 19 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 20 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 21 6 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 22 1 0.01 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 23 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 46 47 48 A A A Frequencies -- 1482.8123 1521.1434 1540.2813 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0281 1.3326 6.2112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 2 1 0.11 -0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 -0.05 3 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 4 1 0.11 0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 -0.05 5 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 6 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 0.08 9 1 0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 0.02 10 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 11 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 -0.02 0.03 12 6 -0.02 0.11 -0.03 0.02 0.01 0.02 0.02 0.06 0.02 13 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 -0.03 -0.05 -0.02 14 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 0.02 -0.06 0.02 15 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 -0.03 0.05 -0.02 16 6 0.09 0.00 0.12 0.01 -0.01 0.01 -0.02 0.02 -0.02 17 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 0.02 0.03 18 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 0.01 -0.04 0.05 19 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 0.23 0.26 -0.34 20 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 -0.35 0.26 -0.18 21 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 0.01 0.04 0.05 22 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 0.23 -0.26 -0.34 23 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 -0.35 -0.26 -0.18 49 50 51 A A A Frequencies -- 1559.5862 1583.0545 1601.7131 Red. masses -- 2.9913 1.0961 3.6475 Frc consts -- 4.2867 1.6183 5.5133 IR Inten -- 8.0780 7.1285 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 3 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 4 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 5 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 6 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 9 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 10 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 0.08 0.17 11 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 12 6 0.07 0.22 0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 13 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 0.45 0.04 14 6 0.07 -0.22 0.05 0.00 0.00 0.00 0.16 -0.12 0.16 15 1 -0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 16 6 -0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 17 1 -0.06 0.09 -0.02 0.00 0.00 0.00 0.14 0.10 0.25 18 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 0.03 19 1 -0.14 -0.07 0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 20 1 0.28 -0.08 0.22 0.04 -0.03 0.03 0.11 -0.06 0.09 21 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 22 1 -0.14 0.07 0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 23 1 0.28 0.08 0.22 0.04 0.03 0.03 -0.11 -0.06 -0.09 52 53 54 A A A Frequencies -- 3017.4226 3020.9154 3036.3453 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8096 IR Inten -- 20.5767 106.7343 72.4716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.52 0.00 -0.11 0.01 0.00 0.00 9 1 0.00 0.00 0.00 -0.19 0.00 0.82 -0.01 0.00 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 6 -0.03 -0.02 0.04 0.00 0.00 0.00 0.02 0.02 -0.04 19 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 0.19 -0.07 0.04 20 1 0.46 0.22 -0.47 0.02 0.01 -0.01 -0.45 -0.21 0.45 21 6 0.03 -0.02 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.04 22 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 0.19 0.07 0.04 23 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 -0.45 0.21 0.45 55 56 57 A A A Frequencies -- 3061.1810 3069.1176 3087.3877 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4608 7.6572 35.9252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.08 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.84 0.00 -0.15 0.00 0.00 0.00 0.05 0.00 -0.01 9 1 0.09 0.00 -0.50 0.00 0.00 0.00 0.02 0.00 -0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 0.00 0.00 0.00 -0.06 0.02 -0.01 0.06 -0.02 0.00 19 1 0.06 -0.02 0.02 0.62 -0.25 0.18 -0.60 0.24 -0.18 20 1 0.00 0.00 0.00 0.07 0.04 -0.08 -0.12 -0.07 0.14 21 6 0.00 0.00 0.00 0.06 0.02 0.01 0.06 0.02 0.00 22 1 0.06 0.02 0.02 -0.62 -0.25 -0.18 -0.60 -0.24 -0.18 23 1 0.00 0.00 0.00 -0.07 0.04 0.08 -0.12 0.07 0.14 58 59 60 A A A Frequencies -- 3153.4866 3159.2483 3171.8813 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9192 5.7975 49.5621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 11 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 12 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 13 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 14 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 15 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 16 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 17 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 20 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3185.8051 3290.8990 3307.6380 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7689 0.0858 1.5884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 2 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 3 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 4 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.854981782.046021902.38345 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00001 Z -0.01599 -0.00001 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94867 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.3 (Joules/Mol) 121.69893 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.29 194.43 248.97 287.87 (Kelvin) 351.42 400.50 531.85 730.66 776.19 853.08 856.99 1017.78 1072.98 1126.41 1168.27 1201.26 1208.83 1231.08 1260.11 1330.58 1364.95 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.38 1704.30 1704.64 1735.45 1738.20 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.58 2216.12 2243.89 2277.66 2304.51 4341.39 4346.42 4368.62 4404.35 4415.77 4442.06 4537.16 4545.45 4563.62 4583.66 4734.86 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159504 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.561 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429896D-73 -73.366636 -168.932923 Total V=0 0.690548D+16 15.839194 36.471092 Vib (Bot) 0.910221D-87 -87.040853 -200.418970 Vib (Bot) 1 0.208387D+01 0.318870 0.734226 Vib (Bot) 2 0.165721D+01 0.219378 0.505137 Vib (Bot) 3 0.150665D+01 0.178013 0.409890 Vib (Bot) 4 0.116341D+01 0.065734 0.151359 Vib (Bot) 5 0.996560D+00 -0.001497 -0.003446 Vib (Bot) 6 0.801221D+00 -0.096248 -0.221619 Vib (Bot) 7 0.691277D+00 -0.160348 -0.369214 Vib (Bot) 8 0.492629D+00 -0.307480 -0.707998 Vib (Bot) 9 0.321380D+00 -0.492981 -1.135130 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224762 Vib (Bot) 11 0.253671D+00 -0.595728 -1.371715 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379075 Vib (V=0) 0.146210D+03 2.164977 4.985044 Vib (V=0) 1 0.264301D+01 0.422099 0.971920 Vib (V=0) 2 0.223100D+01 0.348499 0.802449 Vib (V=0) 3 0.208745D+01 0.319616 0.735944 Vib (V=0) 4 0.176631D+01 0.247066 0.568891 Vib (V=0) 5 0.161496D+01 0.208161 0.479309 Vib (V=0) 6 0.144443D+01 0.159698 0.367717 Vib (V=0) 7 0.135315D+01 0.131346 0.302435 Vib (V=0) 8 0.120191D+01 0.079874 0.183916 Vib (V=0) 9 0.109438D+01 0.039167 0.090186 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640675D+06 5.806637 13.370277 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003554 0.000000599 -0.000001690 2 1 0.000001220 0.000000695 0.000000758 3 6 0.000001025 0.000000740 -0.000002582 4 1 0.000001063 0.000000201 0.000000605 5 6 -0.000003661 -0.000001378 0.000000585 6 8 -0.000002025 -0.000004122 0.000002077 7 8 -0.000000684 0.000003507 -0.000001705 8 1 0.000000496 -0.000000032 -0.000000244 9 1 0.000001912 -0.000000261 -0.000001034 10 6 0.000002323 0.000001952 -0.000001125 11 1 -0.000000761 0.000000051 -0.000001405 12 6 -0.000001235 -0.000001781 0.000003869 13 1 -0.000000805 0.000000179 -0.000000390 14 6 0.000000851 0.000001187 0.000000131 15 1 -0.000000992 -0.000000299 -0.000000369 16 6 -0.000000281 -0.000001172 0.000001388 17 1 -0.000000097 -0.000000182 -0.000001792 18 6 0.000000062 0.000000278 0.000001387 19 1 -0.000000588 0.000001096 -0.000000534 20 1 -0.000000401 0.000000362 0.000001122 21 6 -0.000000582 -0.000000249 0.000000173 22 1 -0.000001181 -0.000000915 0.000000472 23 1 0.000000786 -0.000000454 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004122 RMS 0.000001438 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003701 RMS 0.000000687 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D10 1 0.56539 0.56536 -0.16959 0.16959 0.14496 D23 D3 D7 R2 D71 1 -0.14495 -0.11838 0.11838 -0.11435 -0.11054 Angle between quadratic step and forces= 77.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007354 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R2 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R3 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R4 4.37585 0.00000 0.00000 0.00005 0.00005 4.37590 R5 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R6 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R7 4.37595 0.00000 0.00000 -0.00006 -0.00006 4.37590 R8 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R9 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 R10 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R11 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R12 4.44175 0.00000 0.00000 -0.00060 -0.00060 4.44116 R13 4.44162 0.00000 0.00000 -0.00047 -0.00047 4.44116 R14 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R15 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R16 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R17 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R18 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R21 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R22 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R24 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R25 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R26 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R27 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 A1 2.21852 0.00000 0.00000 0.00002 0.00002 2.21853 A2 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A3 1.54418 0.00000 0.00000 -0.00004 -0.00004 1.54414 A4 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A5 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A6 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A7 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54413 A12 1.86553 0.00000 0.00000 0.00004 0.00004 1.86557 A13 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A14 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A15 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A16 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A17 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A18 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A19 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86544 A20 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A21 1.82376 0.00000 0.00000 0.00023 0.00023 1.82398 A22 1.82373 0.00000 0.00000 0.00025 0.00025 1.82398 A23 1.05538 0.00000 0.00000 0.00015 0.00015 1.05553 A24 1.73928 0.00000 0.00000 -0.00004 -0.00004 1.73924 A25 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72734 A26 1.63573 0.00000 0.00000 0.00005 0.00005 1.63578 A27 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A28 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A29 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09878 A30 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A31 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A32 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A33 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A34 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A35 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A36 1.72737 0.00000 0.00000 -0.00003 -0.00003 1.72734 A37 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A38 1.63577 0.00000 0.00000 0.00001 0.00001 1.63578 A39 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A40 2.09876 0.00000 0.00000 0.00001 0.00001 2.09878 A41 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A42 1.91101 0.00000 0.00000 -0.00001 -0.00001 1.91100 A43 1.87945 0.00000 0.00000 0.00001 0.00001 1.87947 A44 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A45 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A46 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A47 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A48 2.15575 0.00000 0.00000 -0.00007 -0.00007 2.15568 A49 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A50 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A51 1.87948 0.00000 0.00000 -0.00001 -0.00001 1.87947 A52 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A53 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A54 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A55 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -2.50764 0.00000 0.00000 -0.00001 -0.00001 -2.50764 D3 1.76584 0.00000 0.00000 -0.00006 -0.00006 1.76578 D4 2.50768 0.00000 0.00000 -0.00004 -0.00004 2.50765 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -2.00970 0.00000 0.00000 -0.00006 -0.00006 -2.00976 D7 -1.76580 0.00000 0.00000 0.00002 0.00002 -1.76578 D8 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.69559 0.00000 0.00000 0.00021 0.00021 2.69580 D11 0.09873 0.00000 0.00000 0.00020 0.00020 0.09893 D12 -1.91019 0.00000 0.00000 0.00018 0.00018 -1.91001 D13 -1.25623 0.00000 0.00000 0.00001 0.00001 -1.25621 D14 0.87104 0.00000 0.00000 -0.00001 -0.00001 0.87103 D15 2.90771 0.00000 0.00000 0.00000 0.00000 2.90771 D16 0.98651 0.00000 0.00000 0.00001 0.00001 0.98652 D17 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D18 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D19 3.02077 0.00000 0.00000 0.00003 0.00003 3.02080 D20 -1.13515 0.00000 0.00000 0.00000 0.00000 -1.13514 D21 0.90152 0.00000 0.00000 0.00002 0.00002 0.90154 D22 -0.09874 0.00000 0.00000 -0.00018 -0.00018 -0.09893 D23 -2.69563 0.00000 0.00000 -0.00016 -0.00016 -2.69580 D24 1.91016 0.00000 0.00000 -0.00016 -0.00016 1.91000 D25 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D26 -0.98650 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D27 1.13275 0.00000 0.00000 -0.00001 -0.00001 1.13274 D28 -0.87102 0.00000 0.00000 0.00000 0.00000 -0.87103 D29 1.25624 0.00000 0.00000 -0.00002 -0.00002 1.25621 D30 -2.90769 0.00000 0.00000 -0.00002 -0.00002 -2.90771 D31 1.13516 0.00000 0.00000 -0.00002 -0.00002 1.13514 D32 -3.02077 0.00000 0.00000 -0.00004 -0.00004 -3.02080 D33 -0.90151 0.00000 0.00000 -0.00003 -0.00003 -0.90154 D34 0.15809 0.00000 0.00000 0.00030 0.00030 0.15839 D35 2.24062 0.00000 0.00000 0.00030 0.00030 2.24092 D36 -1.92752 0.00000 0.00000 0.00032 0.00032 -1.92720 D37 -0.15808 0.00000 0.00000 -0.00031 -0.00031 -0.15839 D38 -2.24061 0.00000 0.00000 -0.00031 -0.00031 -2.24092 D39 1.92752 0.00000 0.00000 -0.00032 -0.00032 1.92720 D40 1.57636 0.00000 0.00000 0.00010 0.00010 1.57646 D41 0.48245 0.00000 0.00000 -0.00013 -0.00013 0.48232 D42 -0.48244 0.00000 0.00000 0.00012 0.00012 -0.48232 D43 -1.57634 0.00000 0.00000 -0.00012 -0.00012 -1.57646 D44 -2.59464 0.00000 0.00000 0.00011 0.00011 -2.59452 D45 2.59464 0.00000 0.00000 -0.00012 -0.00012 2.59452 D46 -1.26758 0.00000 0.00000 -0.00019 -0.00019 -1.26777 D47 0.45442 0.00000 0.00000 0.00001 0.00001 0.45443 D48 1.26767 0.00000 0.00000 0.00010 0.00010 1.26777 D49 -0.45437 0.00000 0.00000 -0.00006 -0.00006 -0.45443 D50 -1.76001 0.00000 0.00000 0.00008 0.00008 -1.75993 D51 1.13881 0.00000 0.00000 0.00003 0.00003 1.13883 D52 0.09751 0.00000 0.00000 0.00002 0.00002 0.09754 D53 2.99633 0.00000 0.00000 -0.00003 -0.00003 2.99630 D54 2.78347 0.00000 0.00000 0.00003 0.00003 2.78350 D55 -0.60090 0.00000 0.00000 -0.00003 -0.00003 -0.60093 D56 -1.22223 0.00000 0.00000 0.00004 0.00004 -1.22219 D57 0.95858 0.00000 0.00000 0.00006 0.00006 0.95864 D58 2.95576 0.00000 0.00000 0.00006 0.00006 2.95582 D59 -3.01206 0.00000 0.00000 0.00006 0.00006 -3.01200 D60 -0.83125 0.00000 0.00000 0.00008 0.00008 -0.83118 D61 1.16592 0.00000 0.00000 0.00008 0.00008 1.16600 D62 0.56915 0.00000 0.00000 0.00006 0.00006 0.56921 D63 2.74996 0.00000 0.00000 0.00007 0.00007 2.75003 D64 -1.53605 0.00000 0.00000 0.00007 0.00007 -1.53597 D65 -2.90008 0.00000 0.00000 0.00005 0.00005 -2.90002 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 2.90007 0.00000 0.00000 -0.00005 -0.00005 2.90002 D69 -1.13882 0.00000 0.00000 -0.00001 -0.00001 -1.13883 D70 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D71 0.60094 0.00000 0.00000 -0.00001 -0.00001 0.60093 D72 1.75998 0.00000 0.00000 -0.00005 -0.00005 1.75993 D73 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 D74 -2.78344 0.00000 0.00000 -0.00006 -0.00006 -2.78350 D75 -0.95865 0.00000 0.00000 0.00001 0.00001 -0.95864 D76 -2.95583 0.00000 0.00000 0.00001 0.00001 -2.95582 D77 1.22217 0.00000 0.00000 0.00001 0.00001 1.22219 D78 -2.75007 0.00000 0.00000 0.00004 0.00004 -2.75004 D79 1.53593 0.00000 0.00000 0.00004 0.00004 1.53597 D80 -0.56925 0.00000 0.00000 0.00004 0.00004 -0.56921 D81 0.83119 0.00000 0.00000 -0.00001 -0.00001 0.83118 D82 -1.16600 0.00000 0.00000 0.00000 0.00000 -1.16600 D83 3.01201 0.00000 0.00000 -0.00001 -0.00001 3.01200 D84 1.77121 0.00000 0.00000 0.00003 0.00003 1.77124 D85 -2.49228 0.00000 0.00000 0.00004 0.00004 -2.49223 D86 -0.42036 0.00000 0.00000 0.00004 0.00004 -0.42032 D87 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D88 -2.15991 0.00000 0.00000 -0.00008 -0.00008 -2.15999 D89 2.08926 0.00000 0.00000 -0.00008 -0.00008 2.08918 D90 2.16006 0.00000 0.00000 -0.00007 -0.00007 2.15999 D91 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D92 -2.03392 0.00000 0.00000 -0.00009 -0.00009 -2.03401 D93 -2.08911 0.00000 0.00000 -0.00007 -0.00007 -2.08918 D94 2.03410 0.00000 0.00000 -0.00009 -0.00009 2.03401 D95 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D96 -1.77129 0.00000 0.00000 0.00005 0.00005 -1.77124 D97 0.42025 0.00000 0.00000 0.00007 0.00007 0.42032 D98 2.49217 0.00000 0.00000 0.00006 0.00006 2.49223 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.352038D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0773 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3929 -DE/DX = 0.0 ! ! R4 R(1,16) 2.3156 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0773 -DE/DX = 0.0 ! ! R6 R(3,6) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,10) 2.3157 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4244 -DE/DX = 0.0 ! ! R9 R(5,7) 1.4244 -DE/DX = 0.0 ! ! R10 R(5,8) 1.098 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0987 -DE/DX = 0.0 ! ! R12 R(9,19) 2.3505 -DE/DX = 0.0 ! ! R13 R(9,22) 2.3504 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,21) 1.5151 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0883 -DE/DX = 0.0 ! ! R18 R(12,14) 1.4078 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3866 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0891 -DE/DX = 0.0 ! ! R22 R(16,18) 1.5151 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0955 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0989 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.1116 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.2782 -DE/DX = 0.0 ! ! A3 A(2,1,16) 88.4748 -DE/DX = 0.0 ! ! A4 A(3,1,7) 108.9928 -DE/DX = 0.0 ! ! A5 A(3,1,16) 106.8166 -DE/DX = 0.0 ! ! A6 A(7,1,16) 106.8863 -DE/DX = 0.0 ! ! A7 A(1,3,4) 127.1126 -DE/DX = 0.0 ! ! A8 A(1,3,6) 108.9926 -DE/DX = 0.0 ! ! A9 A(1,3,10) 106.8159 -DE/DX = 0.0 ! ! A10 A(4,3,6) 114.2783 -DE/DX = 0.0 ! ! A11 A(4,3,10) 88.4736 -DE/DX = 0.0 ! ! A12 A(6,3,10) 106.8871 -DE/DX = 0.0 ! ! A13 A(6,5,7) 107.3909 -DE/DX = 0.0 ! ! A14 A(6,5,8) 109.7871 -DE/DX = 0.0 ! ! A15 A(6,5,9) 109.8871 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.7875 -DE/DX = 0.0 ! ! A17 A(7,5,9) 109.8871 -DE/DX = 0.0 ! ! A18 A(8,5,9) 110.0597 -DE/DX = 0.0 ! ! A19 A(3,6,5) 106.8833 -DE/DX = 0.0 ! ! A20 A(1,7,5) 106.8832 -DE/DX = 0.0 ! ! A21 A(5,9,19) 104.4937 -DE/DX = 0.0 ! ! A22 A(5,9,22) 104.4923 -DE/DX = 0.0 ! ! A23 A(19,9,22) 60.4687 -DE/DX = 0.0 ! ! A24 A(3,10,11) 99.6535 -DE/DX = 0.0 ! ! A25 A(3,10,12) 98.9697 -DE/DX = 0.0 ! ! A26 A(3,10,21) 93.7205 -DE/DX = 0.0 ! ! A27 A(11,10,12) 119.2218 -DE/DX = 0.0 ! ! A28 A(11,10,21) 115.5329 -DE/DX = 0.0 ! ! A29 A(12,10,21) 120.2515 -DE/DX = 0.0 ! ! A30 A(10,12,13) 120.2859 -DE/DX = 0.0 ! ! A31 A(10,12,14) 118.4541 -DE/DX = 0.0 ! ! A32 A(13,12,14) 119.7792 -DE/DX = 0.0 ! ! A33 A(12,14,15) 119.7791 -DE/DX = 0.0 ! ! A34 A(12,14,16) 118.4539 -DE/DX = 0.0 ! ! A35 A(15,14,16) 120.286 -DE/DX = 0.0 ! ! A36 A(1,16,14) 98.971 -DE/DX = 0.0 ! ! A37 A(1,16,17) 99.6524 -DE/DX = 0.0 ! ! A38 A(1,16,18) 93.7229 -DE/DX = 0.0 ! ! A39 A(14,16,17) 119.2223 -DE/DX = 0.0 ! ! A40 A(14,16,18) 120.2503 -DE/DX = 0.0 ! ! A41 A(17,16,18) 115.5325 -DE/DX = 0.0 ! ! A42 A(16,18,19) 109.4926 -DE/DX = 0.0 ! ! A43 A(16,18,20) 107.6847 -DE/DX = 0.0 ! ! A44 A(16,18,21) 112.7308 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6694 -DE/DX = 0.0 ! ! A46 A(19,18,21) 111.6645 -DE/DX = 0.0 ! ! A47 A(20,18,21) 109.2793 -DE/DX = 0.0 ! ! A48 A(9,19,18) 123.5153 -DE/DX = 0.0 ! ! A49 A(10,21,18) 112.7304 -DE/DX = 0.0 ! ! A50 A(10,21,22) 109.4916 -DE/DX = 0.0 ! ! A51 A(10,21,23) 107.6862 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.6648 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2795 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6689 -DE/DX = 0.0 ! ! A55 A(9,22,21) 123.5189 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.002 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -143.6771 -DE/DX = 0.0 ! ! D3 D(2,1,3,10) 101.1752 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) 143.6796 -DE/DX = 0.0 ! ! D5 D(7,1,3,6) 0.0006 -DE/DX = 0.0 ! ! D6 D(7,1,3,10) -115.1472 -DE/DX = 0.0 ! ! D7 D(16,1,3,4) -101.1731 -DE/DX = 0.0 ! ! D8 D(16,1,3,6) 115.1478 -DE/DX = 0.0 ! ! D9 D(16,1,3,10) 0.0001 -DE/DX = 0.0 ! ! D10 D(2,1,7,5) 154.446 -DE/DX = 0.0 ! ! D11 D(3,1,7,5) 5.6567 -DE/DX = 0.0 ! ! D12 D(16,1,7,5) -109.4456 -DE/DX = 0.0 ! ! D13 D(2,1,16,14) -71.9764 -DE/DX = 0.0 ! ! D14 D(2,1,16,17) 49.907 -DE/DX = 0.0 ! ! D15 D(2,1,16,18) 166.5996 -DE/DX = 0.0 ! ! D16 D(3,1,16,14) 56.5226 -DE/DX = 0.0 ! ! D17 D(3,1,16,17) 178.406 -DE/DX = 0.0 ! ! D18 D(3,1,16,18) -64.9014 -DE/DX = 0.0 ! ! D19 D(7,1,16,14) 173.0775 -DE/DX = 0.0 ! ! D20 D(7,1,16,17) -65.0391 -DE/DX = 0.0 ! ! D21 D(7,1,16,18) 51.6535 -DE/DX = 0.0 ! ! D22 D(1,3,6,5) -5.6576 -DE/DX = 0.0 ! ! D23 D(4,3,6,5) -154.4484 -DE/DX = 0.0 ! ! D24 D(10,3,6,5) 109.4442 -DE/DX = 0.0 ! ! D25 D(1,3,10,11) -178.4053 -DE/DX = 0.0 ! ! D26 D(1,3,10,12) -56.5225 -DE/DX = 0.0 ! ! D27 D(1,3,10,21) 64.9021 -DE/DX = 0.0 ! ! D28 D(4,3,10,11) -49.9058 -DE/DX = 0.0 ! ! D29 D(4,3,10,12) 71.977 -DE/DX = 0.0 ! ! D30 D(4,3,10,21) -166.5985 -DE/DX = 0.0 ! ! D31 D(6,3,10,11) 65.04 -DE/DX = 0.0 ! ! D32 D(6,3,10,12) -173.0772 -DE/DX = 0.0 ! ! D33 D(6,3,10,21) -51.6527 -DE/DX = 0.0 ! ! D34 D(7,5,6,3) 9.0578 -DE/DX = 0.0 ! ! D35 D(8,5,6,3) 128.378 -DE/DX = 0.0 ! ! D36 D(9,5,6,3) -110.4385 -DE/DX = 0.0 ! ! D37 D(6,5,7,1) -9.0574 -DE/DX = 0.0 ! ! D38 D(8,5,7,1) -128.3774 -DE/DX = 0.0 ! ! D39 D(9,5,7,1) 110.4389 -DE/DX = 0.0 ! ! D40 D(6,5,9,19) 90.3186 -DE/DX = 0.0 ! ! D41 D(6,5,9,22) 27.6423 -DE/DX = 0.0 ! ! D42 D(7,5,9,19) -27.6416 -DE/DX = 0.0 ! ! D43 D(7,5,9,22) -90.3179 -DE/DX = 0.0 ! ! D44 D(8,5,9,19) -148.6617 -DE/DX = 0.0 ! ! D45 D(8,5,9,22) 148.662 -DE/DX = 0.0 ! ! D46 D(5,9,19,18) -72.6272 -DE/DX = 0.0 ! ! D47 D(22,9,19,18) 26.0362 -DE/DX = 0.0 ! ! D48 D(5,9,22,21) 72.6322 -DE/DX = 0.0 ! ! D49 D(19,9,22,21) -26.0337 -DE/DX = 0.0 ! ! D50 D(3,10,12,13) -100.8412 -DE/DX = 0.0 ! ! D51 D(3,10,12,14) 65.2487 -DE/DX = 0.0 ! ! D52 D(11,10,12,13) 5.5871 -DE/DX = 0.0 ! ! D53 D(11,10,12,14) 171.677 -DE/DX = 0.0 ! ! D54 D(21,10,12,13) 159.4812 -DE/DX = 0.0 ! ! D55 D(21,10,12,14) -34.4289 -DE/DX = 0.0 ! ! D56 D(3,10,21,18) -70.0284 -DE/DX = 0.0 ! ! D57 D(3,10,21,22) 54.9228 -DE/DX = 0.0 ! ! D58 D(3,10,21,23) 169.3526 -DE/DX = 0.0 ! ! D59 D(11,10,21,18) -172.5785 -DE/DX = 0.0 ! ! D60 D(11,10,21,22) -47.6272 -DE/DX = 0.0 ! ! D61 D(11,10,21,23) 66.8026 -DE/DX = 0.0 ! ! D62 D(12,10,21,18) 32.6099 -DE/DX = 0.0 ! ! D63 D(12,10,21,22) 157.5612 -DE/DX = 0.0 ! ! D64 D(12,10,21,23) -88.0091 -DE/DX = 0.0 ! ! D65 D(10,12,14,15) -166.1621 -DE/DX = 0.0 ! ! D66 D(10,12,14,16) -0.0004 -DE/DX = 0.0 ! ! D67 D(13,12,14,15) 0.0002 -DE/DX = 0.0 ! ! D68 D(13,12,14,16) 166.1618 -DE/DX = 0.0 ! ! D69 D(12,14,16,1) -65.2498 -DE/DX = 0.0 ! ! D70 D(12,14,16,17) -171.6777 -DE/DX = 0.0 ! ! D71 D(12,14,16,18) 34.4312 -DE/DX = 0.0 ! ! D72 D(15,14,16,1) 100.8395 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) -5.5884 -DE/DX = 0.0 ! ! D74 D(15,14,16,18) -159.4795 -DE/DX = 0.0 ! ! D75 D(1,16,18,19) -54.9266 -DE/DX = 0.0 ! ! D76 D(1,16,18,20) -169.3566 -DE/DX = 0.0 ! ! D77 D(1,16,18,21) 70.0254 -DE/DX = 0.0 ! ! D78 D(14,16,18,19) -157.5676 -DE/DX = 0.0 ! ! D79 D(14,16,18,20) 88.0023 -DE/DX = 0.0 ! ! D80 D(14,16,18,21) -32.6157 -DE/DX = 0.0 ! ! D81 D(17,16,18,19) 47.6234 -DE/DX = 0.0 ! ! D82 D(17,16,18,20) -66.8067 -DE/DX = 0.0 ! ! D83 D(17,16,18,21) 172.5753 -DE/DX = 0.0 ! ! D84 D(16,18,19,9) 101.4827 -DE/DX = 0.0 ! ! D85 D(20,18,19,9) -142.7969 -DE/DX = 0.0 ! ! D86 D(21,18,19,9) -24.0847 -DE/DX = 0.0 ! ! D87 D(16,18,21,10) 0.0035 -DE/DX = 0.0 ! ! D88 D(16,18,21,22) -123.754 -DE/DX = 0.0 ! ! D89 D(16,18,21,23) 119.706 -DE/DX = 0.0 ! ! D90 D(19,18,21,10) 123.7624 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 0.005 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -116.5351 -DE/DX = 0.0 ! ! D93 D(20,18,21,10) -119.6972 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 116.5453 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) 0.0053 -DE/DX = 0.0 ! ! D96 D(10,21,22,9) -101.4877 -DE/DX = 0.0 ! ! D97 D(18,21,22,9) 24.0786 -DE/DX = 0.0 ! ! 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